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

ID: ALA534929

Chembl Id: CHEMBL534929

PubChem CID: 135421347

Max Phase: Preclinical

Molecular Formula: C22H32Cl2N6O2

Molecular Weight: 410.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.OCCC1CCCCN1CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21

Standard InChI:  InChI=1S/C22H30N6O2.2ClH/c29-15-11-18-10-4-5-12-27(18)13-6-7-14-28-16-23-19-20(28)25-22(26-21(19)30)24-17-8-2-1-3-9-17;;/h1-3,8-9,16,18,29H,4-7,10-15H2,(H2,24,25,26,30);2*1H

Standard InChI Key:  AMSQNANGLCUQLO-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: 410.52

Molecular Weight (Monoisotopic): 410.2430

AlogP: 3.29

#Rotatable Bonds: 9

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: 11.49

CX Basic pKa: 9.96

CX LogP: 3.05

CX LogD: 0.68

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.13

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