ID: ALA2269566

Max Phase: Preclinical

Molecular Formula: C15H17Cl2N3O

Molecular Weight: 326.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)COCC(Cn1cncn1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C15H17Cl2N3O/c1-11(2)7-21-8-12(6-20-10-18-9-19-20)14-4-3-13(16)5-15(14)17/h3-5,9-10,12H,1,6-8H2,2H3

Standard InChI Key:  WESFRWSNWZGRQB-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: 326.23

Molecular Weight (Monoisotopic): 325.0749

AlogP: 3.96

#Rotatable Bonds: 7

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 4

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: 3.52

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -1.07

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