SID24386420

ID: ALA1444687

Chembl Id: CHEMBL1444687

Cas Number: 847408-48-4

PubChem CID: 16009924

Max Phase: Preclinical

Molecular Formula: C25H27ClN6O3

Molecular Weight: 494.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(Cl)cc3)CC2)cc1

Standard InChI:  InChI=1S/C25H27ClN6O3/c1-29-23-22(24(33)28-25(29)34)32(15-17-3-5-18(26)6-4-17)21(27-23)16-30-11-13-31(14-12-30)19-7-9-20(35-2)10-8-19/h3-10H,11-16H2,1-2H3,(H,28,33,34)

Standard InChI Key:  QFCGEJMHTPORKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1444687

   7-(4-chlorobenzyl)-8-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-3-methyl-1H-purine-2,6(3H,7H)-dione

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: 494.98

Molecular Weight (Monoisotopic): 494.1833

AlogP: 2.46

#Rotatable Bonds: 6

Polar Surface Area: 88.39

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.21

CX Basic pKa: 5.54

CX LogP: 3.15

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -1.71

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