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ID: ALA2130993
Max Phase: Preclinical
Molecular Formula: C22H20N2
Molecular Weight: 312.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
Standard InChI: InChI=1S/C22H20N2/c1-17-12-14-19(15-13-17)22-16-21(18-8-4-2-5-9-18)23-24(22)20-10-6-3-7-11-20/h2-15,22H,16H2,1H3
Standard InChI Key: ZDTNKHNZNGPMJY-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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Cathepsin B 109 Activities
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Cathepsin H 102 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: 312.42 | Molecular Weight (Monoisotopic): 312.1626 | AlogP: 5.35 | #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: 4.93 | CX LogP: 5.93 | CX LogD: 5.93 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -1.25 |
References
| 1. PubChem BioAssay data set, |
| 2. Raghav N, Singh M.. (2014) SAR studies of differently functionalized chalcones based hydrazones and their cyclized derivatives as inhibitors of mammalian cathepsin B and cathepsin H., 22 (15): [PMID:24913985] [10.1016/j.bmc.2014.05.037] |
Source
Source(2):