ID: ALA2251928

Max Phase: Preclinical

Molecular Formula: C13H16Cl2N4

Molecular Weight: 299.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CC(Cn1cncn1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C13H16Cl2N4/c1-18(2)6-10(7-19-9-16-8-17-19)12-4-3-11(14)5-13(12)15/h3-5,8-10H,6-7H2,1-2H3

Standard InChI Key:  VVAHSRGNFFZYBO-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: 299.21

Molecular Weight (Monoisotopic): 298.0752

AlogP: 2.93

#Rotatable Bonds: 5

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: 8.98

CX LogP: 2.61

CX LogD: 1.03

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -1.73

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