ID: ALA4785133

Max Phase: Preclinical

Molecular Formula: C20H27N5O3

Molecular Weight: 385.47

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)N[C@H]3CCCOC3)c2[nH]c1=O

Standard InChI:  InChI=1S/C20H27N5O3/c1-12-9-13-4-7-22-18(17(13)25-19(12)26)24-16-5-6-21-10-15(16)20(27)23-14-3-2-8-28-11-14/h4,7,9,14-16,21H,2-3,5-6,8,10-11H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t14-,15+,16+/m0/s1

Standard InChI Key:  STRKXNWUDKIREF-ARFHVFGLSA-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: 385.47

Molecular Weight (Monoisotopic): 385.2114

AlogP: 0.92

#Rotatable Bonds: 4

Polar Surface Area: 108.14

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.99

CX Basic pKa: 9.25

CX LogP: -0.07

CX LogD: -1.93

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -0.54

References

1. Watson RJ,Bamborough P,Barnett H,Chung CW,Davis R,Gordon L,Grandi P,Petretich M,Phillipou A,Prinjha RK,Rioja I,Soden P,Werner T,Demont EH.  (2020)  GSK789: A Selective Inhibitor of the First Bromodomains (BD1) of the Bromo and Extra Terminal Domain (BET) Proteins.,  63  (17): [PMID:32691589] [10.1021/acs.jmedchem.0c00614]

Source

Source(1):

• Scientific Literature