ID: ALA2269558

Max Phase: Preclinical

Molecular Formula: C24H21Cl2N3O2

Molecular Weight: 454.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(C(COCc2cccc(Oc3ccccc3)c2)Cn2cncn2)c(Cl)c1

Standard InChI:  InChI=1S/C24H21Cl2N3O2/c25-20-9-10-23(24(26)12-20)19(13-29-17-27-16-28-29)15-30-14-18-5-4-8-22(11-18)31-21-6-2-1-3-7-21/h1-12,16-17,19H,13-15H2

Standard InChI Key:  TWWPPPCAVPBBNF-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: 454.36

Molecular Weight (Monoisotopic): 453.1011

AlogP: 6.38

#Rotatable Bonds: 9

Polar Surface Area: 49.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.05

CX LogP: 5.77

CX LogD: 5.77

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: -1.16

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