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SID3713730
ID: ALA1500426
Chembl Id: CHEMBL1500426
PubChem CID: 2121350
Max Phase: Preclinical
Molecular Formula: C20H21NO4
Molecular Weight: 339.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cccc(OCCC(=O)OCC(=O)N2CCc3ccccc32)c1
Standard InChI: InChI=1S/C20H21NO4/c1-15-5-4-7-17(13-15)24-12-10-20(23)25-14-19(22)21-11-9-16-6-2-3-8-18(16)21/h2-8,13H,9-12,14H2,1H3
Standard InChI Key: VAFFHBKLVIMFGQ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 339.39 | Molecular Weight (Monoisotopic): 339.1471 | AlogP: 2.90 | #Rotatable Bonds: 6 |
Polar Surface Area: 55.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.01 | CX LogD: 3.01 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -1.43 |
References
1. PubChem BioAssay data set, |