ID: ALA239119

Max Phase: Preclinical

Molecular Formula: C17H13Cl5N6O

Molecular Weight: 494.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(Cl)(Cl)C(NC(=O)c1cc(Cl)cc(Cl)c1)N/C(=N/C#N)Nc1ccc(Cl)nc1

Standard InChI:  InChI=1S/C17H13Cl5N6O/c1-17(21,22)15(27-14(29)9-4-10(18)6-11(19)5-9)28-16(25-8-23)26-12-2-3-13(20)24-7-12/h2-7,15H,1H3,(H,27,29)(H2,25,26,28)

Standard InChI Key:  BMPBNQOBXMEIAX-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: 494.60

Molecular Weight (Monoisotopic): 491.9593

AlogP: 4.83

#Rotatable Bonds: 5

Polar Surface Area: 102.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.99

CX Basic pKa:

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.14

Np Likeness Score: -1.56

References

1. Perez-Medrano A, Brune ME, Buckner SA, Coghlan MJ, Fey TA, Gopalakrishnan M, Gregg RJ, Kort ME, Scott VE, Sullivan JP, Whiteaker KL, Carroll WA..  (2007)  Structure-activity studies of novel cyanoguanidine ATP-sensitive potassium channel openers for the treatment of overactive bladder.,  50  (24): [PMID:17973362] [10.1021/jm7010194]

Source

Source(1):

• Scientific Literature