ID: ALA2425204

Max Phase: Preclinical

Molecular Formula: C26H26ClF3N4S

Molecular Weight: 519.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)(F)c1ccccc1NCn1nc(C23CC4CC(CC(C4)C2)C3)n(-c2ccc(Cl)cc2)c1=S

Standard InChI:  InChI=1S/C26H26ClF3N4S/c27-19-5-7-20(8-6-19)34-23(25-12-16-9-17(13-25)11-18(10-16)14-25)32-33(24(34)35)15-31-22-4-2-1-3-21(22)26(28,29)30/h1-8,16-18,31H,9-15H2

Standard InChI Key:  GMWGFPDILFWUOX-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: 519.04

Molecular Weight (Monoisotopic): 518.1519

AlogP: 7.61

#Rotatable Bonds: 5

Polar Surface Area: 34.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.47

CX Basic pKa: 0.42

CX LogP: 7.90

CX LogD: 7.90

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.38

References

1. El-Emam AA, Al-Tamimi AM, Al-Omar MA, Alrashood KA, Habib EE..  (2013)  Synthesis and antimicrobial activity of novel 5-(1-adamantyl)-2-aminomethyl-4-substituted-1,2,4-triazoline-3-thiones.,  68  [PMID:23973821] [10.1016/j.ejmech.2013.07.024]

Source

Source(1):

• Scientific Literature