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ID: ALA2143503
Max Phase: Preclinical
Molecular Formula: C20H19N3OS
Molecular Weight: 349.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=NN(c3nc(C)cs3)C(c3ccccc3)C2)cc1
Standard InChI: InChI=1S/C20H19N3OS/c1-14-13-25-20(21-14)23-19(16-6-4-3-5-7-16)12-18(22-23)15-8-10-17(24-2)11-9-15/h3-11,13,19H,12H2,1-2H3
Standard InChI Key: LWXQFBXIVMABHI-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: 349.46 | Molecular Weight (Monoisotopic): 349.1249 | AlogP: 4.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.72 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.82 | CX LogP: 4.73 | CX LogD: 4.73 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.70 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):