1-[4-(6-Oxo-2-phenylamino-1,6-dihydro-purin-9-yl)-butyl]-4-phenyl-piperidine-4-carbonitrile dihydrochloride

ID: ALA558983

Chembl Id: CHEMBL558983

PubChem CID: 135424527

Max Phase: Preclinical

Molecular Formula: C27H31Cl2N7O

Molecular Weight: 467.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.N#CC1(c2ccccc2)CCN(CCCCn2cnc3c(O)nc(Nc4ccccc4)nc32)CC1

Standard InChI:  InChI=1S/C27H29N7O.2ClH/c28-19-27(21-9-3-1-4-10-21)13-17-33(18-14-27)15-7-8-16-34-20-29-23-24(34)31-26(32-25(23)35)30-22-11-5-2-6-12-22;;/h1-6,9-12,20H,7-8,13-18H2,(H2,30,31,32,35);2*1H

Standard InChI Key:  IKNIMMFGTQJDGF-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: 467.58

Molecular Weight (Monoisotopic): 467.2434

AlogP: 4.61

#Rotatable Bonds: 8

Polar Surface Area: 102.89

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.50

CX Basic pKa: 8.66

CX LogP: 4.75

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.16

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