ID: ALA13755

Max Phase: Preclinical

Molecular Formula: C15H8Cl2F3N3O2

Molecular Weight: 390.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(Cl)cc1-n1nc(-c2ccc(C(F)(F)F)c(Cl)c2)nc1O

Standard InChI:  InChI=1S/C15H8Cl2F3N3O2/c16-8-2-4-12(24)11(6-8)23-14(25)21-13(22-23)7-1-3-9(10(17)5-7)15(18,19)20/h1-6,24H,(H,21,22,25)

Standard InChI Key:  LPLFGQAKNUMAQT-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: 390.15

Molecular Weight (Monoisotopic): 388.9946

AlogP: 4.67

#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: 5.99

CX Basic pKa:

CX LogP: 5.82

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -1.26

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