9-(4-Diallylamino-butyl)-2-phenylamino-1,9-dihydro-purin-6-one dihydrochloride

ID: ALA557156

Chembl Id: CHEMBL557156

PubChem CID: 135499905

Max Phase: Preclinical

Molecular Formula: C21H28Cl2N6O

Molecular Weight: 378.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCN(CC=C)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21.Cl.Cl

Standard InChI:  InChI=1S/C21H26N6O.2ClH/c1-3-12-26(13-4-2)14-8-9-15-27-16-22-18-19(27)24-21(25-20(18)28)23-17-10-6-5-7-11-17;;/h3-7,10-11,16H,1-2,8-9,12-15H2,(H2,23,24,25,28);2*1H

Standard InChI Key:  RBVFTGBUPBGELC-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: 378.48

Molecular Weight (Monoisotopic): 378.2168

AlogP: 3.73

#Rotatable Bonds: 11

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: 11.52

CX Basic pKa: 9.02

CX LogP: 4.40

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -1.45

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