ID: ALA2269562

Max Phase: Preclinical

Molecular Formula: C16H15Cl2N3OS

Molecular Weight: 368.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(C(COCc2cccs2)Cn2cncn2)c(Cl)c1

Standard InChI:  InChI=1S/C16H15Cl2N3OS/c17-13-3-4-15(16(18)6-13)12(7-21-11-19-10-20-21)8-22-9-14-2-1-5-23-14/h1-6,10-12H,7-9H2

Standard InChI Key:  QAFSMHRWVCSHSK-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: 368.29

Molecular Weight (Monoisotopic): 367.0313

AlogP: 4.65

#Rotatable Bonds: 7

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.05

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.61

Np Likeness Score: -1.98

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