2-Phenylamino-9-[4-(2-phenyl-piperidin-1-yl)-butyl]-1,9-dihydro-purin-6-one dihydrochloride

ID: ALA538319

Chembl Id: CHEMBL538319

PubChem CID: 135514485

Max Phase: Preclinical

Molecular Formula: C26H32Cl2N6O

Molecular Weight: 442.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCCC1c1ccccc1

Standard InChI:  InChI=1S/C26H30N6O.2ClH/c33-25-23-24(29-26(30-25)28-21-13-5-2-6-14-21)32(19-27-23)18-10-9-17-31-16-8-7-15-22(31)20-11-3-1-4-12-20;;/h1-6,11-14,19,22H,7-10,15-18H2,(H2,28,29,30,33);2*1H

Standard InChI Key:  LBKBWMUBCGQTJY-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: 442.57

Molecular Weight (Monoisotopic): 442.2481

AlogP: 5.28

#Rotatable Bonds: 8

Polar Surface Area: 79.10

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.66

CX Basic pKa: 9.63

CX LogP: 5.57

CX LogD: 3.20

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.15

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