9-[4-(Ethyl-methyl-amino)-butyl]-2-phenylamino-1,9-dihydro-purin-6-one dihydrochloride

ID: ALA534708

Chembl Id: CHEMBL534708

PubChem CID: 135497107

Max Phase: Preclinical

Molecular Formula: C18H26Cl2N6O

Molecular Weight: 340.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(C)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21.Cl.Cl

Standard InChI:  InChI=1S/C18H24N6O.2ClH/c1-3-23(2)11-7-8-12-24-13-19-15-16(24)21-18(22-17(15)25)20-14-9-5-4-6-10-14;;/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3,(H2,20,21,22,25);2*1H

Standard InChI Key:  WNJTYSQODDPEIQ-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: 340.43

Molecular Weight (Monoisotopic): 340.2012

AlogP: 3.01

#Rotatable Bonds: 8

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: 11.76

CX Basic pKa: 9.77

CX LogP: 2.95

CX LogD: 0.72

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -1.67

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