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

ID: ALA557571

Chembl Id: CHEMBL557571

PubChem CID: 135518356

Max Phase: Preclinical

Molecular Formula: C25H37Cl2N7O

Molecular Weight: 449.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCC1CN1CCCCC1

Standard InChI:  InChI=1S/C25H35N7O.2ClH/c33-24-22-23(28-25(29-24)27-20-10-3-1-4-11-20)32(19-26-22)16-8-7-15-31-17-9-12-21(31)18-30-13-5-2-6-14-30;;/h1,3-4,10-11,19,21H,2,5-9,12-18H2,(H2,27,28,29,33);2*1H

Standard InChI Key:  UVDPOYWJINGGBD-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: 449.60

Molecular Weight (Monoisotopic): 449.2903

AlogP: 4.01

#Rotatable Bonds: 9

Polar Surface Area: 82.34

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.71

CX Basic pKa: 9.71

CX LogP: 3.96

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -1.35

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