ID: ALA2252055

Max Phase: Preclinical

Molecular Formula: C29H28Cl2N4

Molecular Weight: 503.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H28Cl2N4/c30-27-15-16-28(29(31)19-27)26(21-35-23-32-22-33-35)20-34(17-7-13-24-9-3-1-4-10-24)18-8-14-25-11-5-2-6-12-25/h1-16,19,22-23,26H,17-18,20-21H2/b13-7+,14-8+

Standard InChI Key:  HVILDJJFPBAMPJ-FNCQTZNRSA-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: 503.48

Molecular Weight (Monoisotopic): 502.1691

AlogP: 7.10

#Rotatable Bonds: 11

Polar Surface Area: 33.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.41

CX LogP: 7.28

CX LogD: 6.23

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.22

Np Likeness Score: -0.94

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