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ID: ALA1472424
Max Phase: Preclinical
Molecular Formula: C20H22ClNO4
Molecular Weight: 375.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)NCCc1ccccc1
Standard InChI: InChI=1S/C20H22ClNO4/c1-20(2,26-17-10-8-16(21)9-11-17)19(24)25-14-18(23)22-13-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,22,23)
Standard InChI Key: MIVHNZPPALTKLQ-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 375.85 | Molecular Weight (Monoisotopic): 375.1237 | AlogP: 3.40 | #Rotatable Bonds: 8 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.02 |
References
| 1. PubChem BioAssay data set, |
