9-{4-[4-(4-Chloro-3-trifluoromethyl-phenyl)-4-hydroxy-piperidin-1-yl]-butyl}-2-phenylamino-1,9-dihydro-purin-6-one dihydrochloride

ID: ALA537633

Chembl Id: CHEMBL537633

PubChem CID: 135519264

Max Phase: Preclinical

Molecular Formula: C27H30Cl3F3N6O2

Molecular Weight: 561.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1

Standard InChI:  InChI=1S/C27H28ClF3N6O2.2ClH/c28-21-9-8-18(16-20(21)27(29,30)31)26(39)10-14-36(15-11-26)12-4-5-13-37-17-32-22-23(37)34-25(35-24(22)38)33-19-6-2-1-3-7-19;;/h1-3,6-9,16-17,39H,4-5,10-15H2,(H2,33,34,35,38);2*1H

Standard InChI Key:  BOAUSXZTCGCVMY-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: 561.01

Molecular Weight (Monoisotopic): 560.1914

AlogP: 5.71

#Rotatable Bonds: 8

Polar Surface Area: 99.33

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.51

CX Basic pKa: 8.92

CX LogP: 5.38

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.24

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