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ID: ALA2136876
Max Phase: Preclinical
Molecular Formula: C22H20N2O
Molecular Weight: 328.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1N=C(c2ccccc2)CC1c1ccccc1
Standard InChI: InChI=1S/C22H20N2O/c1-25-22-15-9-8-14-20(22)24-21(18-12-6-3-7-13-18)16-19(23-24)17-10-4-2-5-11-17/h2-15,21H,16H2,1H3
Standard InChI Key: HSWXJAVUGCOOMR-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: 328.42 | Molecular Weight (Monoisotopic): 328.1576 | AlogP: 5.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 24.83 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.60 | CX LogP: 5.26 | CX LogD: 5.26 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -0.95 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):