ID: ALA4765129

Max Phase: Preclinical

Molecular Formula: C19H27N5O2

Molecular Weight: 357.46

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C19H27N5O2/c1-11(2)9-22-19(26)14-10-20-6-5-15(14)23-17-16-13(4-7-21-17)8-12(3)18(25)24-16/h4,7-8,11,14-15,20H,5-6,9-10H2,1-3H3,(H,21,23)(H,22,26)(H,24,25)/t14-,15-/m1/s1

Standard InChI Key:  CXXHXLZEIBECHT-HUUCEWRRSA-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: 357.46

Molecular Weight (Monoisotopic): 357.2165

AlogP: 1.39

#Rotatable Bonds: 5

Polar Surface Area: 98.91

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.99

CX Basic pKa: 9.25

CX LogP: 0.75

CX LogD: -1.10

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: -0.47

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