ID: ALA2251927

Max Phase: Preclinical

Molecular Formula: C15H16Cl2N4O

Molecular Weight: 339.23

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H16Cl2N4O/c1-2-3-15(22)19-7-11(8-21-10-18-9-20-21)13-5-4-12(16)6-14(13)17/h2-6,9-11H,7-8H2,1H3,(H,19,22)/b3-2+

Standard InChI Key:  KBOWITCTENYGGW-NSCUHMNNSA-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: 339.23

Molecular Weight (Monoisotopic): 338.0701

AlogP: 3.06

#Rotatable Bonds: 6

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: 2.29

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: -1.21

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