ID: ALA4796868

Max Phase: Preclinical

Molecular Formula: C19H25N5O2

Molecular Weight: 355.44

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)NCC3CC3)c2[nH]c1=O

Standard InChI:  InChI=1S/C19H25N5O2/c1-11-8-13-4-7-21-17(16(13)24-18(11)25)23-15-5-6-20-10-14(15)19(26)22-9-12-2-3-12/h4,7-8,12,14-15,20H,2-3,5-6,9-10H2,1H3,(H,21,23)(H,22,26)(H,24,25)/t14-,15-/m1/s1

Standard InChI Key:  VHNYUZDSCQQUEB-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: 355.44

Molecular Weight (Monoisotopic): 355.2008

AlogP: 1.15

#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: 0.29

CX LogD: -1.57

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -0.60

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