ID: ALA4746291

Max Phase: Preclinical

Molecular Formula: C21H29N5O2

Molecular Weight: 383.50

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)NCC3CCCC3)c2[nH]c1=O

Standard InChI:  InChI=1S/C21H29N5O2/c1-13-10-15-6-9-23-19(18(15)26-20(13)27)25-17-7-8-22-12-16(17)21(28)24-11-14-4-2-3-5-14/h6,9-10,14,16-17,22H,2-5,7-8,11-12H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t16-,17-/m1/s1

Standard InChI Key:  HBAPJJUPCAYXNL-IAGOWNOFSA-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: 383.50

Molecular Weight (Monoisotopic): 383.2321

AlogP: 1.93

#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: 1.18

CX LogD: -0.68

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -0.55

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