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N-[4-[(E)-2-[3-(4-iodobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]phenyl]acetamide
ID: ALA1879586
Max Phase: Preclinical
Molecular Formula: C21H22IN2OS+
Molecular Weight: 477.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(/C=C/c2sc3ccccc3[n+]2CCCCI)cc1
Standard InChI: InChI=1S/C21H21IN2OS/c1-16(25)23-18-11-8-17(9-12-18)10-13-21-24(15-5-4-14-22)19-6-2-3-7-20(19)26-21/h2-3,6-13H,4-5,14-15H2,1H3/p+1
Standard InChI Key: HUIXVZTYGFKDJT-UHFFFAOYSA-O
Associated Targets(Human)
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: 477.39 | Molecular Weight (Monoisotopic): 477.0492 | AlogP: 5.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 32.98 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.39 | CX LogD: 1.39 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.21 | Np Likeness Score: -0.81 |
References
| 1. PubChem BioAssay data set, |
