ID: ALA2269555

Max Phase: Preclinical

Molecular Formula: C18H15Cl4N3O

Molecular Weight: 431.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(COCC(Cn2cncn2)c2ccc(Cl)cc2Cl)c(Cl)c1

Standard InChI:  InChI=1S/C18H15Cl4N3O/c19-14-2-1-12(17(21)5-14)8-26-9-13(7-25-11-23-10-24-25)16-4-3-15(20)6-18(16)22/h1-6,10-11,13H,7-9H2

Standard InChI Key:  JSRPZTUCLKXPJV-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: 431.15

Molecular Weight (Monoisotopic): 428.9969

AlogP: 5.89

#Rotatable Bonds: 7

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.05

CX LogP: 5.48

CX LogD: 5.48

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.47

Np Likeness Score: -1.22

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