ID: ALA2425199

Max Phase: Preclinical

Molecular Formula: C25H27ClN4S

Molecular Weight: 451.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  S=c1n(CNc2ccccc2)nc(C23CC4CC(CC(C4)C2)C3)n1-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C25H27ClN4S/c26-20-6-8-22(9-7-20)30-23(25-13-17-10-18(14-25)12-19(11-17)15-25)28-29(24(30)31)16-27-21-4-2-1-3-5-21/h1-9,17-19,27H,10-16H2

Standard InChI Key:  XRLDOWUYOXCUMK-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: 451.04

Molecular Weight (Monoisotopic): 450.1645

AlogP: 6.59

#Rotatable Bonds: 5

Polar Surface Area: 34.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.39

CX LogP: 7.03

CX LogD: 7.03

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.22

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