ID: ALA2269553

Max Phase: Preclinical

Molecular Formula: C19H19Cl2N3O2

Molecular Weight: 392.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(COCC(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1

Standard InChI:  InChI=1S/C19H19Cl2N3O2/c1-25-17-5-2-14(3-6-17)10-26-11-15(9-24-13-22-12-23-24)18-7-4-16(20)8-19(18)21/h2-8,12-13,15H,9-11H2,1H3

Standard InChI Key:  JYGCRMQRSPALNB-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: 392.29

Molecular Weight (Monoisotopic): 391.0854

AlogP: 4.59

#Rotatable Bonds: 8

Polar Surface Area: 49.17

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: 4.12

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.19

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