{"atc_classifications":["L01EA01"],"availability_type":1,"biotherapeutic":null,"black_box_warning":0,"chemical_probe":1,"chirality":2,"cross_references":[],"dosed_ingredient":false,"first_approval":2001,"first_in_class":0,"helm_notation":null,"inorganic_flag":0,"max_phase":"4.0","molecule_chembl_id":"CHEMBL941","molecule_hierarchy":{"active_chembl_id":"CHEMBL941","molecule_chembl_id":"CHEMBL941","parent_chembl_id":"CHEMBL941"},"molecule_properties":{"alogp":"4.59","aromatic_rings":4,"full_molformula":"C29H31N7O","full_mwt":"493.62","hba":7,"hbd":2,"heavy_atoms":37,"mw_freebase":"493.62","np_likeness_score":"-1.80","num_ro5_violations":0,"psa":"86.28","qed_weighted":"0.39","ro3_pass":"N","rtb":7},"molecule_structures":{"canonical_smiles":"Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1","molfile":"\n RDKit 2D\n\n 37 41 0 0 0 0 0 0 0 0999 V2000\n 6.9208 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5250 -2.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2167 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6875 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3000 -2.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8292 -2.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1417 -2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1292 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0667 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1083 -2.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9250 -3.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6000 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4542 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7542 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6917 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2250 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3458 -1.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7417 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6000 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9875 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0667 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1167 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4708 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5000 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1000 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1583 -3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5458 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3667 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4542 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9667 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3750 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7417 -1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7375 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.3750 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9750 -1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3042 -4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.9917 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0\n 3 6 1 0\n 4 5 1 0\n 5 1 1 0\n 6 13 1 0\n 7 2 2 0\n 8 18 1 0\n 9 4 1 0\n 10 25 1 0\n 11 1 2 0\n 12 3 1 0\n 13 9 2 0\n 14 7 1 0\n 15 4 2 0\n 16 3 2 0\n 17 32 2 0\n 18 28 1 0\n 19 12 2 0\n 20 12 1 0\n 21 15 1 0\n 22 8 1 0\n 23 8 1 0\n 24 22 1 0\n 25 23 1 0\n 26 7 1 0\n 27 11 1 0\n 28 31 1 0\n 29 21 2 0\n 30 19 1 0\n 31 20 2 0\n 32 14 1 0\n 33 10 1 0\n 34 14 2 0\n 35 37 2 0\n 36 15 1 0\n 37 34 1 0\n 27 26 2 0\n 29 13 1 0\n 17 35 1 0\n 28 30 2 0\n 24 10 1 0\nM END\n> \nCHEMBL941\n\n> \nIMATINIB","standard_inchi":"InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)","standard_inchi_key":"KTUFNOKKBVMGRW-UHFFFAOYSA-N"},"molecule_synonyms":[{"molecule_synonym":"CGP057148B","syn_type":"PND","synonyms":"CGP057148B"},{"molecule_synonym":"CGP-57148B","syn_type":"PND","synonyms":"CGP-57148B"},{"molecule_synonym":"Glamox","syn_type":"OTHER","synonyms":"GLAMOX"},{"molecule_synonym":"GLAMOX","syn_type":"PND","synonyms":"GLAMOX"},{"molecule_synonym":"GLEEVEC","syn_type":"PND","synonyms":"Gleevec"},{"molecule_synonym":"GLEEVEC,STI-571","syn_type":"PND","synonyms":"Gleevec,STI-571"},{"molecule_synonym":"GLIVEC","syn_type":"PND","synonyms":"Glivec"},{"molecule_synonym":"Imatinib","syn_type":"ATC","synonyms":"IMATINIB"},{"molecule_synonym":"Imatinib","syn_type":"BAN","synonyms":"IMATINIB"},{"molecule_synonym":"Imatinib","syn_type":"INN","synonyms":"IMATINIB"},{"molecule_synonym":"Imatinib","syn_type":"MERCK_INDEX","synonyms":"IMATINIB"},{"molecule_synonym":"Imatinib","syn_type":"OTHER","synonyms":"IMATINIB"},{"molecule_synonym":"IMATINIB","syn_type":"PND","synonyms":"IMATINIB"},{"molecule_synonym":"IMATINIB MESYLATE","syn_type":"PND","synonyms":"Imatinib mesylate"},{"molecule_synonym":"IMATINIB MESYLATEGLEEVECGLIVECIMATINIBSTI571CGP 571484-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[4-METHYL-3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]-PHENYL]BENZAMIDE","syn_type":"PND","synonyms":"Imatinib mesylateGleevecGlivecImatinibSTI571CGP 571484-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-phenyl]benzamide"},{"molecule_synonym":"IMATINIB (STI571)","syn_type":"PND","synonyms":"Imatinib (STI571)"},{"molecule_synonym":"NSC-743414","syn_type":"PND","synonyms":"NSC-743414"},{"molecule_synonym":"NSC-743414","syn_type":"RESEARCH_CODE","synonyms":"NSC-743414"},{"molecule_synonym":"NSC-759854","syn_type":"PND","synonyms":"NSC-759854"},{"molecule_synonym":"NSC-759854","syn_type":"RESEARCH_CODE","synonyms":"NSC-759854"},{"molecule_synonym":"ST-1571","syn_type":"PND","synonyms":"ST-1571"},{"molecule_synonym":"STI-571","syn_type":"PND","synonyms":"STI-571"},{"molecule_synonym":"STI571","syn_type":"PND","synonyms":"STI571"},{"molecule_synonym":"STI571,GLEEVEC","syn_type":"PND","synonyms":"STI571,Gleevec"}],"molecule_type":"Small molecule","natural_product":1,"oral":true,"orphan":0,"parenteral":false,"polymer_flag":0,"pref_name":"IMATINIB","prodrug":0,"structure_type":"MOL","therapeutic_flag":true,"topical":false,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors","usan_substem":"-tinib","usan_year":null,"veterinary":0,"withdrawn_flag":false}