ID: ALA266960

Max Phase: Preclinical

Molecular Formula: C22H22ClN5O2

Molecular Weight: 423.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C#N)cc23)cc1Cl

Standard InChI:  InChI=1S/C22H22ClN5O2/c1-30-20-5-3-15(11-19(20)23)13-25-21-18-10-14(12-24)2-4-17(18)22(27-26-21)28-8-6-16(29)7-9-28/h2-5,10-11,16,29H,6-9,13H2,1H3,(H,25,26)

Standard InChI Key:  VDXZLVXFVYDBNH-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

Properties

Molecular Weight: 423.90

Molecular Weight (Monoisotopic): 423.1462

AlogP: 3.74

#Rotatable Bonds: 5

Polar Surface Area: 94.30

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.66

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.22

References

1. Yu G, Mason HJ, Wu X, Wang J, Chong S, Dorough G, Henwood A, Pongrac R, Seliger L, He B, Normandin D, Adam L, Krupinski J, Macor JE..  (2001)  Substituted pyrazolopyridines as potent and selective PDE5 inhibitors: potential agents for treatment of erectile dysfunction.,  44  (7): [PMID:11297448] [10.1021/jm0155042]

2. Yu G, Mason H, Wu X, Wang J, Chong S, Beyer B, Henwood A, Pongrac R, Seliger L, He B, Normandin D, Ferrer P, Zhang R, Adam L, Humphrey WG, Krupinski J, Macor JE..  (2003)  Substituted pyrazolopyridopyridazines as orally bioavailable potent and selective PDE5 inhibitors: potential agents for treatment of erectile dysfunction.,  46  (4): [PMID:12570368] [10.1021/jm0256068]

Source

Source(1):

• Scientific Literature