ID: ALA4541223

Max Phase: Preclinical

Molecular Formula: C15H21N5O

Molecular Weight: 287.37

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(N[C@@H]2C[C@H]3CCC[C@@H](C2)N3)nc2cc[nH]c2c1=O

Standard InChI:  InChI=1S/C15H21N5O/c1-20-14(21)13-12(5-6-16-13)19-15(20)18-11-7-9-3-2-4-10(8-11)17-9/h5-6,9-11,16-17H,2-4,7-8H2,1H3,(H,18,19)/t9-,10+,11-

Standard InChI Key:  YVISJQDBWVTOIL-JGPRNRPPSA-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: 287.37

Molecular Weight (Monoisotopic): 287.1746

AlogP: 1.35

#Rotatable Bonds: 2

Polar Surface Area: 74.74

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.01

CX Basic pKa: 9.97

CX LogP: 0.61

CX LogD: -1.95

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: 0.10

References

1. Huang L, Li H, Li L, Niu L, Seupel R, Wu C, Cheng W, Chen C, Ding B, Brennan PE, Yang S..  (2019)  Discovery of Pyrrolo[3,2- d]pyrimidin-4-one Derivatives as a New Class of Potent and Cell-Active Inhibitors of P300/CBP-Associated Factor Bromodomain.,  62  (9): [PMID:30998845] [10.1021/acs.jmedchem.9b00096]

Source

Source(1):

• Scientific Literature