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ID: ALA5219538
PubChem CID: 168298451
Max Phase: Preclinical
Molecular Formula: C18H21N3O3
Molecular Weight: 327.38
Associated Items:
Canonical SMILES: Cc1nc(C2=CN(C)C(=O)[C@H](C)c3ccc(OCCO)cc32)c[nH]1
Standard InChI: InChI=1S/C18H21N3O3/c1-11-14-5-4-13(24-7-6-22)8-15(14)16(10-21(3)18(11)23)17-9-19-12(2)20-17/h4-5,8-11,22H,6-7H2,1-3H3,(H,19,20)/t11-/m1/s1
Standard InChI Key: JKHAONFZTKWYFI-LLVKDONJSA-N
Molfile:
RDKit 2D 24 26 0 0 0 0 0 0 0 0999 V2000 -0.9578 0.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1151 0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9172 0.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 1.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 1.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2427 1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 2.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 2.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 -0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 -1.2980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 -1.7766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 -0.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 0.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 0.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 -0.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -2.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 3 9 2 0 9 10 1 0 10 11 2 0 11 1 1 0 8 12 1 1 7 13 2 0 6 14 1 0 15 4 1 0 16 15 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 15 2 0 1 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 17 24 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 327.38 | Molecular Weight (Monoisotopic): 327.1583 | AlogP: 2.05 | #Rotatable Bonds: 4 |
Polar Surface Area: 78.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.76 | CX Basic pKa: 6.43 | CX LogP: 0.90 | CX LogD: 0.86 |
Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.90 | Np Likeness Score: -0.11 |
1. Humphreys PG, Anderson NA, Bamborough P, Baxter A, Chung CW, Cookson R, Craggs PD, Dalton T, Fournier JCL, Gordon LJ, Gray HF, Gray MW, Gregory R, Hirst DJ, Jamieson C, Jones KL, Kessedjian H, Lugo D, McGonagle G, Patel VK, Patten C, Poole DL, Prinjha RK, Ramirez-Molina C, Rioja I, Seal G, Stafford KAJ, Shah RR, Tape D, Theodoulou NH, Tomlinson L, Ukuser S, Wall ID, Wellaway N, White G.. (2022) Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432., 65 (22.0): [PMID:36378954] [10.1021/acs.jmedchem.2c01102] |
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