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ID: ALA2136833
Max Phase: Preclinical
Molecular Formula: C21H17ClN2
Molecular Weight: 332.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
Standard InChI: InChI=1S/C21H17ClN2/c22-18-11-13-19(14-12-18)24-21(17-9-5-2-6-10-17)15-20(23-24)16-7-3-1-4-8-16/h1-14,21H,15H2
Standard InChI Key: ZSXWSZNBTUSCND-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: 332.83 | Molecular Weight (Monoisotopic): 332.1080 | AlogP: 5.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 15.60 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.31 | CX LogP: 6.02 | CX LogD: 6.02 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -1.37 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):