ID: ALA2252051

Max Phase: Preclinical

Molecular Formula: C20H20Cl2N4

Molecular Weight: 387.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(C(CNC/C=C/c2ccccc2)Cn2cncn2)c(Cl)c1

Standard InChI:  InChI=1S/C20H20Cl2N4/c21-18-8-9-19(20(22)11-18)17(13-26-15-24-14-25-26)12-23-10-4-7-16-5-2-1-3-6-16/h1-9,11,14-15,17,23H,10,12-13H2/b7-4+

Standard InChI Key:  ADBXGEMXVPYOFX-QPJJXVBHSA-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: 387.31

Molecular Weight (Monoisotopic): 386.1065

AlogP: 4.67

#Rotatable Bonds: 8

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: 9.36

CX LogP: 4.57

CX LogD: 2.62

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -0.97

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