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

ID: ALA538078

Chembl Id: CHEMBL538078

PubChem CID: 135476563

Max Phase: Preclinical

Molecular Formula: C20H28Cl2N6O

Molecular Weight: 366.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCCC1

Standard InChI:  InChI=1S/C20H26N6O.2ClH/c27-19-17-18(23-20(24-19)22-16-9-3-1-4-10-16)26(15-21-17)14-8-7-13-25-11-5-2-6-12-25;;/h1,3-4,9-10,15H,2,5-8,11-14H2,(H2,22,23,24,27);2*1H

Standard InChI Key:  WYPCAADYLCQYEV-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: 366.47

Molecular Weight (Monoisotopic): 366.2168

AlogP: 3.54

#Rotatable Bonds: 7

Polar Surface Area: 79.10

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.67

CX Basic pKa: 9.66

CX LogP: 3.78

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -1.44

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