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ID: ALA2145214
Max Phase: Preclinical
Molecular Formula: C20H18N2O2
Molecular Weight: 318.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
Standard InChI: InChI=1S/C20H18N2O2/c1-23-17-11-9-15(10-12-17)18-14-19(20-8-5-13-24-20)22(21-18)16-6-3-2-4-7-16/h2-13,19H,14H2,1H3
Standard InChI Key: KPIASEIOCUARJB-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: 318.38 | Molecular Weight (Monoisotopic): 318.1368 | AlogP: 4.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.97 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.23 | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -1.23 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):