ID: ALA238699

Max Phase: Preclinical

Molecular Formula: C18H15Cl3FN5O

Molecular Weight: 442.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(Cl)(Cl)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1ccccc1F

Standard InChI:  InChI=1S/C18H15Cl3FN5O/c1-18(20,21)16(26-15(28)11-6-8-12(19)9-7-11)27-17(24-10-23)25-14-5-3-2-4-13(14)22/h2-9,16H,1H3,(H,26,28)(H2,24,25,27)

Standard InChI Key:  LMCBQWWZXUAFOK-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: 442.71

Molecular Weight (Monoisotopic): 441.0326

AlogP: 4.27

#Rotatable Bonds: 5

Polar Surface Area: 89.31

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.21

Np Likeness Score: -1.57

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