ID: ALA4217457
Chembl Id: CHEMBL4217457
PubChem CID: 86270928
Max Phase: Preclinical
Molecular Formula: C23H19F2N3O3S
Molecular Weight: 455.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2
Standard InChI: InChI=1S/C23H19F2N3O3S/c1-27-11-17-16-7-13(12-32(2,30)31)3-5-19(16)28(20-6-4-15(24)8-18(20)25)10-14-9-26-22(21(14)17)23(27)29/h3-9,11,26H,10,12H2,1-2H3
Standard InChI Key: UNODBAFOZVBZBF-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
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| Molecular Weight: 455.49 | Molecular Weight (Monoisotopic): 455.1115 | AlogP: 4.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.19 | CX Basic pKa: ┄ | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: -0.88 |
| 1. Fidanze SD, Liu D, Mantei RA, Hasvold LA, Pratt JK, Sheppard GS, Wang L, Holms JH, Dai Y, Aguirre A, Bogdan A, Dietrich JD, Marjanovic J, Park CH, Hutchins CW, Lin X, Bui MH, Huang X, Wilcox D, Li L, Wang R, Kovar P, Magoc TJ, Rajaraman G, Albert DH, Shen Y, Kati WM, McDaniel KF.. (2018) Discovery and optimization of novel constrained pyrrolopyridone BET family inhibitors., 28 (10): [PMID:29678460] [10.1016/j.bmcl.2018.04.020] |
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