9-{4-[Bis-(2-hydroxy-ethyl)-amino]-butyl}-2-phenylamino-1,9-dihydro-purin-6-one dihydrochloride

ID: ALA535149

Chembl Id: CHEMBL535149

PubChem CID: 135537704

Max Phase: Preclinical

Molecular Formula: C19H28Cl2N6O3

Molecular Weight: 386.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.OCCN(CCO)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21

Standard InChI:  InChI=1S/C19H26N6O3.2ClH/c26-12-10-24(11-13-27)8-4-5-9-25-14-20-16-17(25)22-19(23-18(16)28)21-15-6-2-1-3-7-15;;/h1-3,6-7,14,26-27H,4-5,8-13H2,(H2,21,22,23,28);2*1H

Standard InChI Key:  PHZAZKZUILJQKA-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: 386.46

Molecular Weight (Monoisotopic): 386.2066

AlogP: 1.34

#Rotatable Bonds: 11

Polar Surface Area: 119.56

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.53

CX Basic pKa: 9.17

CX LogP: 1.55

CX LogD: -0.27

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.36

Np Likeness Score: -1.42

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