9-[4-(3,5-Dimethyl-piperazin-1-yl)-butyl]-2-phenylamino-1,9-dihydro-purin-6-one; trihydrochloride

ID: ALA558963

Chembl Id: CHEMBL558963

PubChem CID: 135445238

Max Phase: Preclinical

Molecular Formula: C21H32Cl3N7O

Molecular Weight: 395.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CN(CCCCn2cnc3c(O)nc(Nc4ccccc4)nc32)CC(C)N1.Cl.Cl.Cl

Standard InChI:  InChI=1S/C21H29N7O.3ClH/c1-15-12-27(13-16(2)23-15)10-6-7-11-28-14-22-18-19(28)25-21(26-20(18)29)24-17-8-4-3-5-9-17;;;/h3-5,8-9,14-16,23H,6-7,10-13H2,1-2H3,(H2,24,25,26,29);3*1H

Standard InChI Key:  KMFLFXBMRZINGM-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: 395.51

Molecular Weight (Monoisotopic): 395.2434

AlogP: 2.74

#Rotatable Bonds: 7

Polar Surface Area: 91.13

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.62

CX Basic pKa: 9.53

CX LogP: 3.23

CX LogD: 1.00

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.08

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