9-[4-(3-Methoxy-piperidin-1-yl)-butyl]-2-phenylamino-1,9-dihydro-purin-6-one dihydrochloride

ID: ALA538570

Chembl Id: CHEMBL538570

PubChem CID: 135481015

Max Phase: Preclinical

Molecular Formula: C21H30Cl2N6O2

Molecular Weight: 396.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1CCCN(CCCCn2cnc3c(O)nc(Nc4ccccc4)nc32)C1.Cl.Cl

Standard InChI:  InChI=1S/C21H28N6O2.2ClH/c1-29-17-10-7-12-26(14-17)11-5-6-13-27-15-22-18-19(27)24-21(25-20(18)28)23-16-8-3-2-4-9-16;;/h2-4,8-9,15,17H,5-7,10-14H2,1H3,(H2,23,24,25,28);2*1H

Standard InChI Key:  ALXKTOORJOWMFS-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: 396.50

Molecular Weight (Monoisotopic): 396.2274

AlogP: 3.17

#Rotatable Bonds: 8

Polar Surface Area: 88.33

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.57

CX Basic pKa: 9.37

CX LogP: 3.35

CX LogD: 1.31

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

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