ID: ALA2425195

Max Phase: Preclinical

Molecular Formula: C20H26N4S

Molecular Weight: 354.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(C23CC4CC(CC(C4)C2)C3)nn(CNc2ccccc2)c1=S

Standard InChI:  InChI=1S/C20H26N4S/c1-23-18(20-10-14-7-15(11-20)9-16(8-14)12-20)22-24(19(23)25)13-21-17-5-3-2-4-6-17/h2-6,14-16,21H,7-13H2,1H3

Standard InChI Key:  YUFWZHXNFZLPLZ-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: 354.52

Molecular Weight (Monoisotopic): 354.1878

AlogP: 4.49

#Rotatable Bonds: 4

Polar Surface Area: 34.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.44

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.82

Np Likeness Score: -0.99

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