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ID: ALA1876779
Max Phase: Preclinical
Molecular Formula: C19H22N2O5
Molecular Weight: 358.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(OCC(=O)N2CCC(C(N)=O)CC2)c2c(C)cc(=O)oc2c1
Standard InChI: InChI=1S/C19H22N2O5/c1-11-7-14(18-12(2)9-17(23)26-15(18)8-11)25-10-16(22)21-5-3-13(4-6-21)19(20)24/h7-9,13H,3-6,10H2,1-2H3,(H2,20,24)
Standard InChI Key: FXEKRKUZKLMXEX-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor subfamily 0 group B member 1 493 Activities
HEK293 82097 Activities
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Geminin 128009 Activities
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Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Molecule Features
| Natural Product: Yes | 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: 358.39 | Molecular Weight (Monoisotopic): 358.1529 | AlogP: 1.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.82 | CX LogD: 0.82 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.83 | Np Likeness Score: -0.85 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):