ID: ALA2269567

Max Phase: Preclinical

Molecular Formula: C16H19Cl2N3O

Molecular Weight: 340.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCOCC(Cn1cncn1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C16H19Cl2N3O/c1-12(2)5-6-22-9-13(8-21-11-19-10-20-21)15-4-3-14(17)7-16(15)18/h3-5,7,10-11,13H,6,8-9H2,1-2H3

Standard InChI Key:  AJCYBCLULNUJKZ-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: 340.25

Molecular Weight (Monoisotopic): 339.0905

AlogP: 4.35

#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: 3.91

CX LogD: 3.91

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -0.61

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