ID: ALA4635329

Max Phase: Preclinical

Molecular Formula: C26H26N4O3

Molecular Weight: 442.52

Molecule Type: Unknown

Representations

Canonical SMILES:  COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1[C@H](C)c1ccccc1

Standard InChI:  InChI=1S/C26H26N4O3/c1-15-25(17(3)33-29-15)20-11-21-19(12-23(20)32-5)26-22(13-27-21)28-24(14-31-4)30(26)16(2)18-9-7-6-8-10-18/h6-13,16H,14H2,1-5H3/t16-/m1/s1

Standard InChI Key:  ZYJNOYAZLFPWBD-MRXNPFEDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 442.52

Molecular Weight (Monoisotopic): 442.2005

AlogP: 5.62

#Rotatable Bonds: 6

Polar Surface Area: 75.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.86

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -0.98

References

1. Wellaway CR, Bamborough P, Bernard SG, Chung CW, Craggs PD, Cutler L, Demont EH, Evans JP, Gordon L, Karamshi B, Lewis AJ, Lindon MJ, Mitchell DJ, Rioja I, Soden PE, Taylor S, Watson RJ, Willis R, Woolven JM, Wyspiańska BS, Kerr WJ, Prinjha RK..  (2020)  Structure-Based Design of a Bromodomain and Extraterminal Domain (BET) Inhibitor Selective for the N-Terminal Bromodomains That Retains an Anti-inflammatory and Antiproliferative Phenotype.,  63  (17): [PMID:32787145] [10.1021/acs.jmedchem.0c00566]

Source

Source(1):

• Scientific Literature