9-[4-(Octahydro-quinolin-1-yl)-butyl]-2-phenylamino-1,9-dihydro-purin-6-one dihydrochloride

ID: ALA557599

Chembl Id: CHEMBL557599

PubChem CID: 135545476

Max Phase: Preclinical

Molecular Formula: C24H34Cl2N6O

Molecular Weight: 420.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCC2CCCCC21

Standard InChI:  InChI=1S/C24H32N6O.2ClH/c31-23-21-22(27-24(28-23)26-19-11-2-1-3-12-19)30(17-25-21)15-7-6-14-29-16-8-10-18-9-4-5-13-20(18)29;;/h1-3,11-12,17-18,20H,4-10,13-16H2,(H2,26,27,28,31);2*1H

Standard InChI Key:  VGCPUOLHILBVJJ-UHFFFAOYSA-N

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: 420.56

Molecular Weight (Monoisotopic): 420.2638

AlogP: 4.71

#Rotatable Bonds: 7

Polar Surface Area: 79.10

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.55

CX Basic pKa: 9.26

CX LogP: 5.07

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.05

References

1. Manikowski A, Verri A, Lossani A, Gebhardt BM, Gambino J, Focher F, Spadari S, Wright GE..  (2005)  Inhibition of herpes simplex virus thymidine kinases by 2-phenylamino-6-oxopurines and related compounds: structure-activity relationships and antiherpetic activity in vivo.,  48  (11): [PMID:15916444] [10.1021/jm049059x]

Source

Source(1):

• Scientific Literature