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ID: ALA2145330
Max Phase: Preclinical
Molecular Formula: C23H22N2O2
Molecular Weight: 358.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1OC
Standard InChI: InChI=1S/C23H22N2O2/c1-26-22-14-13-18(15-23(22)27-2)21-16-20(17-9-5-3-6-10-17)24-25(21)19-11-7-4-8-12-19/h3-15,21H,16H2,1-2H3
Standard InChI Key: XGBFTJIDMRDJBZ-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: 358.44 | Molecular Weight (Monoisotopic): 358.1681 | AlogP: 5.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 34.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.51 | CX LogP: 5.10 | CX LogD: 5.10 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -0.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):