ID: ALA2269572

Max Phase: Preclinical

Molecular Formula: C14H14Cl2N4O

Molecular Weight: 325.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CCCOCC(Cn1cncn1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C14H14Cl2N4O/c15-12-2-3-13(14(16)6-12)11(8-21-5-1-4-17)7-20-10-18-9-19-20/h2-3,6,9-11H,1,5,7-8H2

Standard InChI Key:  KPPBDKJNTNUFHY-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: 325.20

Molecular Weight (Monoisotopic): 324.0545

AlogP: 3.30

#Rotatable Bonds: 7

Polar Surface Area: 63.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.05

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -1.50

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