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ID: ALA536994
Max Phase: Preclinical
Molecular Formula: C18H19ClN4S2
Molecular Weight: 354.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.c1ccc2[nH]c(CCSSCCc3nc4ccccc4[nH]3)nc2c1
Standard InChI: InChI=1S/C18H18N4S2.ClH/c1-2-6-14-13(5-1)19-17(20-14)9-11-23-24-12-10-18-21-15-7-3-4-8-16(15)22-18;/h1-8H,9-12H2,(H,19,20)(H,21,22);1H
Standard InChI Key: OZULKEMNOQZTRO-UHFFFAOYSA-N
Associated Targets(non-human)
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 354.50 | Molecular Weight (Monoisotopic): 354.0973 | AlogP: 4.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 57.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.16 | CX Basic pKa: 6.39 | CX LogP: 3.94 | CX LogD: 3.90 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.38 | Np Likeness Score: -0.69 |
References
| 1. Aghatabay NM, Somer M, Senel M, Dulger B, Gucin F.. (2007) Raman, FT-IR, NMR spectroscopic data and antimicrobial activity of bis[micro2-(benzimidazol-2-yl)-2-ethanethiolato-N,S,S-chloro-palladium(II)] dimer, [(micro2-CH2CH2NHNCC6H4)PdCl]2.C2H5OH complex., 42 (8): [PMID:17350734] [10.1016/j.ejmech.2007.01.011] |
