ID: ALA2407437

Max Phase: Preclinical

Molecular Formula: C14H9Cl2N5O

Molecular Weight: 334.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(-c2cccnc2)nn1C(=O)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C14H9Cl2N5O/c15-9-3-4-10(11(16)6-9)13(22)21-14(17)19-12(20-21)8-2-1-5-18-7-8/h1-7H,(H2,17,19,20)

Standard InChI Key:  DHKRQDRQUQSWOD-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: 334.17

Molecular Weight (Monoisotopic): 333.0184

AlogP: 2.92

#Rotatable Bonds: 2

Polar Surface Area: 86.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.72

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.97

References

1. Tan X, Furio L, Reboud-Ravaux M, Villoutreix BO, Hovnanian A, El Amri C..  (2013)  1,2,4-Triazole derivatives as transient inactivators of kallikreins involved in skin diseases.,  23  (16): [PMID:23849879] [10.1016/j.bmcl.2013.06.039]

Source

Source(1):

• Scientific Literature