ID: ALA2269552

Max Phase: Preclinical

Molecular Formula: C18H16Cl2N4O3

Molecular Weight: 407.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(COCC(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1

Standard InChI:  InChI=1S/C18H16Cl2N4O3/c19-15-3-6-17(18(20)7-15)14(8-23-12-21-11-22-23)10-27-9-13-1-4-16(5-2-13)24(25)26/h1-7,11-12,14H,8-10H2

Standard InChI Key:  OTOZWSQNSIFZJW-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: 407.26

Molecular Weight (Monoisotopic): 406.0599

AlogP: 4.49

#Rotatable Bonds: 8

Polar Surface Area: 83.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.05

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: -1.51

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