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

ID: ALA536959

Chembl Id: CHEMBL536959

PubChem CID: 135440410

Max Phase: Preclinical

Molecular Formula: C20H28Cl2N6O2

Molecular Weight: 382.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCC(O)CC1

Standard InChI:  InChI=1S/C20H26N6O2.2ClH/c27-16-8-12-25(13-9-16)10-4-5-11-26-14-21-17-18(26)23-20(24-19(17)28)22-15-6-2-1-3-7-15;;/h1-3,6-7,14,16,27H,4-5,8-13H2,(H2,22,23,24,28);2*1H

Standard InChI Key:  UNQOQBMLZFRNDI-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: 382.47

Molecular Weight (Monoisotopic): 382.2117

AlogP: 2.51

#Rotatable Bonds: 7

Polar Surface Area: 99.33

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.54

CX Basic pKa: 9.23

CX LogP: 2.25

CX LogD: 0.37

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -1.23

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