ID: ALA2252056

Max Phase: Preclinical

Molecular Formula: C25H24Cl2N4

Molecular Weight: 451.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(C(CN(Cc2ccccc2)Cc2ccccc2)Cn2cncn2)c(Cl)c1

Standard InChI:  InChI=1S/C25H24Cl2N4/c26-23-11-12-24(25(27)13-23)22(17-31-19-28-18-29-31)16-30(14-20-7-3-1-4-8-20)15-21-9-5-2-6-10-21/h1-13,18-19,22H,14-17H2

Standard InChI Key:  NKWYDBXSZFTJJH-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: 451.40

Molecular Weight (Monoisotopic): 450.1378

AlogP: 6.07

#Rotatable Bonds: 9

Polar Surface Area: 33.95

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.11

CX LogP: 6.06

CX LogD: 4.35

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: -1.35

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