ID: ALA2269561

Max Phase: Preclinical

Molecular Formula: C32H29Cl2N3O3

Molecular Weight: 574.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(C(COCc2ccc(OCc3ccc(OCc4ccccc4)cc3)cc2)Cn2cncn2)c(Cl)c1

Standard InChI:  InChI=1S/C32H29Cl2N3O3/c33-28-10-15-31(32(34)16-28)27(17-37-23-35-22-36-37)21-38-18-25-6-11-29(12-7-25)40-20-26-8-13-30(14-9-26)39-19-24-4-2-1-3-5-24/h1-16,22-23,27H,17-21H2

Standard InChI Key:  VHMSMCQOJVBQSF-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: 574.51

Molecular Weight (Monoisotopic): 573.1586

AlogP: 7.74

#Rotatable Bonds: 13

Polar Surface Area: 58.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.05

CX LogP: 7.41

CX LogD: 7.41

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: -0.89

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