ID: ALA2252057

Max Phase: Preclinical

Molecular Formula: C11H12Cl2N4

Molecular Weight: 271.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCC(Cn1cncn1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C11H12Cl2N4/c12-9-1-2-10(11(13)3-9)8(4-14)5-17-7-15-6-16-17/h1-3,6-8H,4-5,14H2

Standard InChI Key:  CDZUOCGTSCGPBE-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: 271.15

Molecular Weight (Monoisotopic): 270.0439

AlogP: 2.33

#Rotatable Bonds: 4

Polar Surface Area: 56.73

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.65

CX LogP: 1.80

CX LogD: -0.39

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.93

Np Likeness Score: -1.51

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