ID: ALA2269559

Max Phase: Preclinical

Molecular Formula: C25H23Cl2N3O2

Molecular Weight: 468.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(C(COCc2ccc(OCc3ccccc3)cc2)Cn2cncn2)c(Cl)c1

Standard InChI:  InChI=1S/C25H23Cl2N3O2/c26-22-8-11-24(25(27)12-22)21(13-30-18-28-17-29-30)16-31-14-20-6-9-23(10-7-20)32-15-19-4-2-1-3-5-19/h1-12,17-18,21H,13-16H2

Standard InChI Key:  ROFBUOPSHLHPOO-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: 468.38

Molecular Weight (Monoisotopic): 467.1167

AlogP: 6.16

#Rotatable Bonds: 10

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: 5.84

CX LogD: 5.84

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -1.12

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