ID: ALA2252052

Max Phase: Preclinical

Molecular Formula: C18H18Cl2N4

Molecular Weight: 361.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(C(CNCc2ccccc2)Cn2cncn2)c(Cl)c1

Standard InChI:  InChI=1S/C18H18Cl2N4/c19-16-6-7-17(18(20)8-16)15(11-24-13-22-12-23-24)10-21-9-14-4-2-1-3-5-14/h1-8,12-13,15,21H,9-11H2

Standard InChI Key:  BJSDUMXLGOEJOO-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: 361.28

Molecular Weight (Monoisotopic): 360.0909

AlogP: 4.16

#Rotatable Bonds: 7

Polar Surface Area: 42.74

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.45

CX LogP: 3.96

CX LogD: 1.93

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: -1.47

References

1. Arnoldi A, Dallavalle S, Merlini L, Musso L, Farina G, Moretti M, Jayasinghe L..  (2007)  Synthesis and antifungal activity of a series of N-substituted [2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)]propylamines.,  55  (20): [PMID:17896810] [10.1021/jf071631g]

Source

Source(1):

• Scientific Literature