ID: ALA13637

Max Phase: Preclinical

Molecular Formula: C15H9ClF3N3O2

Molecular Weight: 355.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(Cl)cc1-n1nc(-c2ccccc2C(F)(F)F)nc1O

Standard InChI:  InChI=1S/C15H9ClF3N3O2/c16-8-5-6-12(23)11(7-8)22-14(24)20-13(21-22)9-3-1-2-4-10(9)15(17,18)19/h1-7,23H,(H,20,21,24)

Standard InChI Key:  PHWHYZMFGGOJEU-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: 355.70

Molecular Weight (Monoisotopic): 355.0335

AlogP: 4.02

#Rotatable Bonds: 2

Polar Surface Area: 71.17

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.96

CX Basic pKa:

CX LogP: 5.25

CX LogD: 4.08

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -1.13

References

1. Hewawasam P, Erway M, Thalody G, Weiner H, Boissard CG, Gribkoff VK, Meanwell NA, Lodge N, Starrett JE..  (2002)  The synthesis and structure-activity relationships of 1,3-diaryl 1,2,4-(4H)-triazol-5-ones: a new class of calcium-dependent, large conductance, potassium (maxi-K) channel opener targeted for urge urinary incontinence.,  12  (7): [PMID:11909730] [10.1016/s0960-894x(02)00099-9]

Source

Source(1):

• Scientific Literature