9-[4-(3,4-Dihydro-2H-quinolin-1-yl)-butyl]-2-phenylamino-1,9-dihydro-purin-6-one dihydrochloride

ID: ALA558363

Chembl Id: CHEMBL558363

PubChem CID: 135518343

Max Phase: Preclinical

Molecular Formula: C24H28Cl2N6O

Molecular Weight: 414.51

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCc2ccccc21

Standard InChI:  InChI=1S/C24H26N6O.2ClH/c31-23-21-22(27-24(28-23)26-19-11-2-1-3-12-19)30(17-25-21)15-7-6-14-29-16-8-10-18-9-4-5-13-20(18)29;;/h1-5,9,11-13,17H,6-8,10,14-16H2,(H2,26,27,28,31);2*1H

Standard InChI Key:  NBFYEOXPJFLFPJ-UHFFFAOYSA-N

Associated Targets(non-human)

TK Thymidine kinase (276 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TK Thymidine kinase (131 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 414.51Molecular Weight (Monoisotopic): 414.2168AlogP: 4.51#Rotatable Bonds: 7
Polar Surface Area: 79.10Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 11.48CX Basic pKa: 5.60CX LogP: 5.31CX LogD: 5.30
Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.43Np Likeness Score: -1.38

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