ID: ALA2269548

Max Phase: Preclinical

Molecular Formula: C11H9Cl2N3

Molecular Weight: 254.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(Cn1cncn1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C11H9Cl2N3/c1-8(5-16-7-14-6-15-16)10-3-2-9(12)4-11(10)13/h2-4,6-7H,1,5H2

Standard InChI Key:  LIGQIKWAURBLAJ-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: 254.12

Molecular Weight (Monoisotopic): 253.0174

AlogP: 3.30

#Rotatable Bonds: 3

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.25

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: -1.80

References

1. Arnoldi A, Carzaniga R, Morini G, Merlini L, Farina G..  (2000)  Synthesis, fungicidal activity, and QSAR of a series of 2-dichlorophenyl-3-triazolylpropyl ethers.,  48  (6): [PMID:10888582] [10.1021/jf9906432]

Source

Source(1):

• Scientific Literature