ID: ALA267802

Max Phase: Preclinical

Molecular Formula: C14H10ClN3O2

Molecular Weight: 287.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(Cl)cc1-n1nc(-c2ccccc2)nc1O

Standard InChI:  InChI=1S/C14H10ClN3O2/c15-10-6-7-12(19)11(8-10)18-14(20)16-13(17-18)9-4-2-1-3-5-9/h1-8,19H,(H,16,17,20)

Standard InChI Key:  MPTYPXUPTRAACC-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: 287.71

Molecular Weight (Monoisotopic): 287.0462

AlogP: 3.00

#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: 4.37

CX LogD: 3.21

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -1.16

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