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1-(2-Chloro-benzyl)-6-[5-(4-ethyl-piperazine-1-sulfonyl)-2-propoxy-phenyl]-1,7-dihydro-imidazo[4,5-g]quinazolin-8-one ID: ALA146373
Chembl Id: CHEMBL146373
PubChem CID: 135485841
Max Phase: Preclinical
Molecular Formula: C31H33ClN6O4S
Molecular Weight: 621.16
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc(O)c2cc3c(cc2n1)ncn3Cc1ccccc1Cl
Standard InChI: InChI=1S/C31H33ClN6O4S/c1-3-15-42-29-10-9-22(43(40,41)38-13-11-36(4-2)12-14-38)16-24(29)30-34-26-18-27-28(17-23(26)31(39)35-30)37(20-33-27)19-21-7-5-6-8-25(21)32/h5-10,16-18,20H,3-4,11-15,19H2,1-2H3,(H,34,35,39)
Standard InChI Key: AVMVSXLWQSNQCT-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 621.16Molecular Weight (Monoisotopic): 620.1973AlogP: 5.17#Rotatable Bonds: 9Polar Surface Area: 113.68Molecular Species: NEUTRALHBA: 9HBD: 1#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: 12.39CX Basic pKa: 6.20CX LogP: 5.92CX LogD: 5.89Aromatic Rings: 5Heavy Atoms: 43QED Weighted: 0.24Np Likeness Score: -1.87
References 1. Rotella DP, Sun Z, Zhu Y, Krupinski J, Pongrac R, Seliger L, Normandin D, Macor JE.. (2000) Optimization of substituted N-3-benzylimidazoquinazolinone sulfonamides as potent and selective PDE5 inhibitors., 43 (26): [PMID:11150175 ] [10.1021/jm000336j ]