ID: ALA2269569

Max Phase: Preclinical

Molecular Formula: C14H13Cl2N3O

Molecular Weight: 310.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCOCC(Cn1cncn1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C14H13Cl2N3O/c1-2-5-20-8-11(7-19-10-17-9-18-19)13-4-3-12(15)6-14(13)16/h1,3-4,6,9-11H,5,7-8H2

Standard InChI Key:  LNPUJDWDISOWOE-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: 310.18

Molecular Weight (Monoisotopic): 309.0436

AlogP: 3.02

#Rotatable Bonds: 6

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: 2.78

CX LogD: 2.78

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.61

Np Likeness Score: -1.59

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