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ID: ALA2142443
Max Phase: Preclinical
Molecular Formula: C17H14FN3S2
Molecular Weight: 343.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1csc(N2N=C(c3cccs3)CC2c2ccc(F)cc2)n1
Standard InChI: InChI=1S/C17H14FN3S2/c1-11-10-23-17(19-11)21-15(12-4-6-13(18)7-5-12)9-14(20-21)16-3-2-8-22-16/h2-8,10,15H,9H2,1H3
Standard InChI Key: WDMYQFSMYIMZMI-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: 343.45 | Molecular Weight (Monoisotopic): 343.0613 | AlogP: 5.01 | #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: 3.17 | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -2.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):