{"atc_classifications": [], "availability_type": -1, "biotherapeutic": null, "black_box_warning": 0, "chemical_probe": 0, "chirality": -1, "cross_references": [], "dosed_ingredient": false, "first_approval": null, "first_in_class": -1, "helm_notation": null, "inorganic_flag": -1, "max_phase": null, "molecule_chembl_id": "CHEMBL4241193", "molecule_hierarchy": {"active_chembl_id": "CHEMBL4241193", "molecule_chembl_id": "CHEMBL4241193", "parent_chembl_id": "CHEMBL4241193"}, "molecule_properties": {"alogp": "2.69", "aromatic_rings": 3, "full_molformula": "C24H26N8O2", "full_mwt": "458.53", "hba": 9, "hbd": 3, "heavy_atoms": 34, "mw_freebase": "458.53", "np_likeness_score": "-1.69", "num_ro5_violations": 0, "psa": "132.43", "qed_weighted": "0.49", "ro3_pass": "N", "rtb": 7}, "molecule_structures": {"canonical_smiles": "COc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCN(C)CC1", "molfile": "\n RDKit 2D\n\n 34 37 0 0 0 0 0 0 0 0999 V2000\n 5.2071 -26.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2060 -27.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9182 -28.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6278 -27.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6250 -26.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9164 -26.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9185 -29.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2048 -29.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2026 -30.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9126 -30.6456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6222 -30.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6260 -29.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9139 -25.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2009 -25.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2018 -24.4935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4896 -24.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7780 -24.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7831 -25.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4958 -25.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0644 -24.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4875 -23.2617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1983 -22.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9071 -23.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6133 -22.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6117 -22.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8980 -21.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1906 -22.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4755 -21.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4690 -20.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7670 -22.0462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9093 -31.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3403 -28.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0515 -27.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3478 -23.6832 0.0000 N 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 6 1 1 0\n 7 8 1 0\n 7 12 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 3 7 1 0\n 6 13 1 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 16 17 2 0\n 17 18 1 0\n 18 19 2 0\n 19 14 1 0\n 17 20 1 0\n 16 21 1 0\n 21 22 1 0\n 22 23 2 0\n 23 24 1 0\n 24 25 2 0\n 25 26 1 0\n 26 27 2 0\n 27 22 1 0\n 27 28 1 0\n 28 29 2 0\n 28 30 1 0\n 10 31 1 0\n 4 32 1 0\n 32 33 1 0\n 20 34 3 0\nM END\n> \nCHEMBL4241193\n\n> \nNone", "standard_inchi": "InChI=1S/C24H26N8O2/c1-31-9-11-32(12-10-31)20-8-7-17(13-21(20)34-2)28-24-27-15-16(14-25)23(30-24)29-19-6-4-3-5-18(19)22(26)33/h3-8,13,15H,9-12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)", "standard_inchi_key": "AOADXAAWRGMPGF-UHFFFAOYSA-N"}, "molecule_synonyms": [], "molecule_type": "Small molecule", "natural_product": 0, "oral": false, "orphan": -1, "parenteral": false, "polymer_flag": 0, "pref_name": null, "prodrug": -1, "structure_type": "MOL", "therapeutic_flag": false, "topical": false, "usan_stem": null, "usan_stem_definition": null, "usan_substem": null, "usan_year": null, "veterinary": -1, "withdrawn_flag": false}