SID24271021

ID: ALA1574607

Chembl Id: CHEMBL1574607

PubChem CID: 15990371

Max Phase: Preclinical

Molecular Formula: C20H17BrN4O3

Molecular Weight: 441.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2c(-c3cc(Br)ccc3O)nc3ncccn23)cc1OC

Standard InChI:  InChI=1S/C20H17BrN4O3/c1-27-16-7-5-13(11-17(16)28-2)23-19-18(14-10-12(21)4-6-15(14)26)24-20-22-8-3-9-25(19)20/h3-11,23,26H,1-2H3

Standard InChI Key:  ODEGSKVLIIZEAP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1574607

   4-Bromo-2-{3-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrimidin-2-yl}phenol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 441.29

Molecular Weight (Monoisotopic): 440.0484

AlogP: 4.63

#Rotatable Bonds: 5

Polar Surface Area: 80.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.13

CX Basic pKa: 3.13

CX LogP: 3.52

CX LogD: 3.45

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -1.31

References

1. PubChem BioAssay data set, 

2. Nuth M, Huang L, Saw YL, Schormann N, Chattopadhyay D, Ricciardi RP..  (2011)  Identification of inhibitors that block vaccinia virus infection by targeting the DNA synthesis processivity factor D4.,  54  (9): [PMID:21438571] [10.1021/jm101554k]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays