{"atc_classifications":["L01EB10"],"availability_type":0,"biotherapeutic":null,"black_box_warning":1,"chemical_probe":0,"chirality":2,"cross_references":[{"xref_id":"https://searchusan.ama-assn.org/finder/usan/search/MOBOCERTINIB/relevant/1/","xref_name":"MOBOCERTINIB","xref_src":"USAN"}],"dosed_ingredient":false,"first_approval":2021,"first_in_class":0,"helm_notation":null,"inorganic_flag":0,"max_phase":"4.0","molecule_chembl_id":"CHEMBL4650319","molecule_hierarchy":{"active_chembl_id":"CHEMBL4650319","molecule_chembl_id":"CHEMBL4650319","parent_chembl_id":"CHEMBL4650319"},"molecule_properties":{"alogp":"5.08","aromatic_rings":4,"full_molformula":"C32H39N7O4","full_mwt":"585.71","hba":10,"hbd":2,"heavy_atoms":43,"mw_freebase":"585.71","np_likeness_score":"-1.05","num_ro5_violations":2,"psa":"113.85","qed_weighted":"0.17","ro3_pass":"N","rtb":12},"molecule_structures":{"canonical_smiles":"C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C","molfile":"\n RDKit 2D\n\n 43 46 0 0 0 0 0 0 0 0999 V2000\n -0.5379 1.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7928 1.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5998 2.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1518 1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8969 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0899 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3094 0.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0036 -0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7573 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4253 -0.2709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2892 -0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2892 -1.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4253 -1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1398 -1.5084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1398 -0.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2832 -0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5687 -0.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5687 -1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2832 -1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9977 -1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9977 -0.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1298 -0.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0036 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0036 -2.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7181 -1.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4326 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8542 -0.2709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8543 -1.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8543 -2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7121 -0.2709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7121 -1.9209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7121 0.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4266 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9976 0.9666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4266 1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7122 -2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4266 -1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1411 -1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8556 -1.5084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5700 -1.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8555 -0.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1470 -1.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4326 -2.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 4 5 1 0\n 5 6 2 0\n 1 6 1 0\n 8 9 2 0\n 7 9 1 0\n 6 8 1 0\n 7 5 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 2 0\n 10 15 1 0\n 16 17 1 0\n 17 18 2 0\n 18 19 1 0\n 19 20 2 0\n 20 21 1 0\n 16 21 2 0\n 7 22 1 0\n 8 11 1 0\n 12 23 1 0\n 23 24 2 0\n 23 25 1 0\n 25 26 1 0\n 15 27 1 0\n 27 17 1 0\n 18 28 1 0\n 28 29 1 0\n 21 30 1 0\n 20 31 1 0\n 30 32 1 0\n 32 33 1 0\n 32 34 2 0\n 33 35 2 0\n 31 36 1 0\n 31 37 1 0\n 37 38 1 0\n 38 39 1 0\n 39 40 1 0\n 39 41 1 0\n 26 42 1 0\n 26 43 1 0\nM END\n> \nCHEMBL4650319\n\n> \nMOBOCERTINIB","standard_inchi":"InChI=1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)","standard_inchi_key":"AZSRSNUQCUDCGG-UHFFFAOYSA-N"},"molecule_synonyms":[{"molecule_synonym":"AP-32788","syn_type":"RESEARCH_CODE","synonyms":"AP-32788"},{"molecule_synonym":"AP32788","syn_type":"RESEARCH_CODE","synonyms":"AP32788"},{"molecule_synonym":"Mobocertinib","syn_type":"ATC","synonyms":"MOBOCERTINIB"},{"molecule_synonym":"Mobocertinib","syn_type":"INN","synonyms":"MOBOCERTINIB"},{"molecule_synonym":"Mobocertinib","syn_type":"OTHER","synonyms":"MOBOCERTINIB"},{"molecule_synonym":"Mobocertinib","syn_type":"USAN","synonyms":"MOBOCERTINIB"},{"molecule_synonym":"Tak-788","syn_type":"OTHER","synonyms":"TAK-788"},{"molecule_synonym":"TAK-788","syn_type":"RESEARCH_CODE","synonyms":"TAK-788"}],"molecule_type":"Small molecule","natural_product":0,"oral":true,"orphan":0,"parenteral":false,"polymer_flag":0,"pref_name":"MOBOCERTINIB","prodrug":0,"structure_type":"MOL","therapeutic_flag":true,"topical":false,"usan_stem":"-tinib","usan_stem_definition":"tyrosine kinase inhibitors: epidermal growth factor receptor (EGFR) inhibitors","usan_substem":"-tinib (-ertinib)","usan_year":2020,"veterinary":0,"withdrawn_flag":false}