ID: ALA2269547

Max Phase: Preclinical

Molecular Formula: C14H17Cl2N3O2

Molecular Weight: 330.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCCCOCC(Cn1cncn1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C14H17Cl2N3O2/c15-12-2-3-13(14(16)6-12)11(8-21-5-1-4-20)7-19-10-17-9-18-19/h2-3,6,9-11,20H,1,4-5,7-8H2

Standard InChI Key:  ONBFLSKDBKQHQI-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: 330.22

Molecular Weight (Monoisotopic): 329.0698

AlogP: 2.77

#Rotatable Bonds: 8

Polar Surface Area: 60.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.05

CX LogP: 1.92

CX LogD: 1.92

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -0.99

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