ID: ALA2251925

Max Phase: Preclinical

Molecular Formula: C13H14Cl2N4O

Molecular Weight: 313.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NCC(Cn1cncn1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C13H14Cl2N4O/c1-9(20)17-5-10(6-19-8-16-7-18-19)12-3-2-11(14)4-13(12)15/h2-4,7-8,10H,5-6H2,1H3,(H,17,20)

Standard InChI Key:  MSMFATFCLWGZMD-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: 313.19

Molecular Weight (Monoisotopic): 312.0545

AlogP: 2.50

#Rotatable Bonds: 5

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.28

CX LogP: 1.62

CX LogD: 1.62

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.92

Np Likeness Score: -1.57

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