9-(4-Diethylamino-butyl)-2-phenylamino-1,9-dihydro-purin-6-one dihydrochloride

ID: ALA541128

Chembl Id: CHEMBL541128

PubChem CID: 135497120

Max Phase: Preclinical

Molecular Formula: C19H28Cl2N6O

Molecular Weight: 354.46

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H26N6O.2ClH/c1-3-24(4-2)12-8-9-13-25-14-20-16-17(25)22-19(23-18(16)26)21-15-10-6-5-7-11-15;;/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3,(H2,21,22,23,26);2*1H

Standard InChI Key:  SAZUUIKZGREQBS-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: 354.46

Molecular Weight (Monoisotopic): 354.2168

AlogP: 3.40

#Rotatable Bonds: 9

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: 11.51

CX Basic pKa: 10.29

CX LogP: 3.44

CX LogD: 0.83

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -1.58

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