ID: ALA14185

Max Phase: Preclinical

Molecular Formula: C16H8ClF6N3O2

Molecular Weight: 423.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(Cl)cc1-n1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1O

Standard InChI:  InChI=1S/C16H8ClF6N3O2/c17-10-1-2-12(27)11(6-10)26-14(28)24-13(25-26)7-3-8(15(18,19)20)5-9(4-7)16(21,22)23/h1-6,27H,(H,24,25,28)

Standard InChI Key:  BTIBUAQSOJYXGU-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: 423.70

Molecular Weight (Monoisotopic): 423.0209

AlogP: 5.04

#Rotatable Bonds: 2

Polar Surface Area: 71.17

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.99

CX Basic pKa:

CX LogP: 6.13

CX LogD: 4.97

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -1.09

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