ID: ALA2425198

Max Phase: Preclinical

Molecular Formula: C22H30N4OS

Molecular Weight: 398.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc(NCn2nc(C34CC5CC(CC(C5)C3)C4)n(C)c2=S)cc1

Standard InChI:  InChI=1S/C22H30N4OS/c1-3-27-19-6-4-18(5-7-19)23-14-26-21(28)25(2)20(24-26)22-11-15-8-16(12-22)10-17(9-15)13-22/h4-7,15-17,23H,3,8-14H2,1-2H3

Standard InChI Key:  IFIOSQVXOMNJRS-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: 398.58

Molecular Weight (Monoisotopic): 398.2140

AlogP: 4.89

#Rotatable Bonds: 6

Polar Surface Area: 44.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.47

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -1.10

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