6-[5-(4-Methyl-piperazine-1-sulfonyl)-2-propoxy-phenyl]-3,7-dihydro-imidazo[4,5-g]quinazolin-8-one

ID: ALA22906

Chembl Id: CHEMBL22906

PubChem CID: 135406554

Max Phase: Preclinical

Molecular Formula: C23H26N6O4S

Molecular Weight: 482.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)c2cc3[nH]cnc3cc2n1

Standard InChI:  InChI=1S/C23H26N6O4S/c1-3-10-33-21-5-4-15(34(31,32)29-8-6-28(2)7-9-29)11-17(21)22-26-18-13-20-19(24-14-25-20)12-16(18)23(30)27-22/h4-5,11-14H,3,6-10H2,1-2H3,(H,24,25)(H,26,27,30)

Standard InChI Key:  OJQQFXIVAUZCJB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA22906

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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: 482.57

Molecular Weight (Monoisotopic): 482.1736

AlogP: 2.60

#Rotatable Bonds: 6

Polar Surface Area: 124.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.72

CX Basic pKa: 6.03

CX LogP: 3.05

CX LogD: 3.03

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -1.56

References

1. Rotella DP, Sun Z, Zhu Y, Krupinski J, Pongrac R, Seliger L, Normandin D, Macor JE..  (2000)  N-3-substituted imidazoquinazolinones: potent and selective PDE5 inhibitors as potential agents for treatment of erectile dysfunction.,  43  (7): [PMID:10753463] [10.1021/jm000081+]

Source

Source(1):

• Scientific Literature