ID: ALA2251923

Max Phase: Preclinical

Molecular Formula: C17H20Cl2N4

Molecular Weight: 351.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(C(CN(C2CC2)C2CC2)Cn2cncn2)c(Cl)c1

Standard InChI:  InChI=1S/C17H20Cl2N4/c18-13-1-6-16(17(19)7-13)12(8-22-11-20-10-21-22)9-23(14-2-3-14)15-4-5-15/h1,6-7,10-12,14-15H,2-5,8-9H2

Standard InChI Key:  SBBADDBFZVLNGJ-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: 351.28

Molecular Weight (Monoisotopic): 350.1065

AlogP: 4.00

#Rotatable Bonds: 7

Polar Surface Area: 33.95

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.12

CX LogP: 3.55

CX LogD: 1.83

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -1.59

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