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ID: ALA2141978
Max Phase: Preclinical
Molecular Formula: C18H17N3S2
Molecular Weight: 339.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C2CC(c3cccs3)=NN2c2nc(C)cs2)cc1
Standard InChI: InChI=1S/C18H17N3S2/c1-12-5-7-14(8-6-12)16-10-15(17-4-3-9-22-17)20-21(16)18-19-13(2)11-23-18/h3-9,11,16H,10H2,1-2H3
Standard InChI Key: XXBOOGWHOYDIQK-UHFFFAOYSA-N
Associated Targets(non-human)
Botulinum neurotoxin type A 238 Activities
Botulinum neurotoxin type F 132 Activities
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Anthrax lethal factor 7585 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 339.49 | Molecular Weight (Monoisotopic): 339.0864 | AlogP: 5.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 28.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.71 | CX LogP: 5.32 | CX LogD: 5.32 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -2.25 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):