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ID: ALA2137167
Max Phase: Preclinical
Molecular Formula: C21H22ClN3O3S2
Molecular Weight: 427.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2CC(c3cccs3)=NN2c2nc(C)c(C(C)=O)s2)cc1OC.Cl
Standard InChI: InChI=1S/C21H21N3O3S2.ClH/c1-12-20(13(2)25)29-21(22-12)24-16(11-15(23-24)19-6-5-9-28-19)14-7-8-17(26-3)18(10-14)27-4;/h5-10,16H,11H2,1-4H3;1H
Standard InChI Key: QDFKTPDMUIEVPG-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: 427.55 | Molecular Weight (Monoisotopic): 427.1024 | AlogP: 5.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.02 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.23 | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.61 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):