ID: ALA2251929

Max Phase: Preclinical

Molecular Formula: C14H16Cl2N4

Molecular Weight: 311.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCNCC(Cn1cncn1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C14H16Cl2N4/c1-2-5-17-7-11(8-20-10-18-9-19-20)13-4-3-12(15)6-14(13)16/h2-4,6,9-11,17H,1,5,7-8H2

Standard InChI Key:  PPRLJIWAZGQDPF-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: 311.22

Molecular Weight (Monoisotopic): 310.0752

AlogP: 3.14

#Rotatable Bonds: 7

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: 9.33

CX LogP: 2.96

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -1.48

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