The store will not work correctly when cookies are disabled.
SID26725386
ID: ALA1450505
Chembl Id: CHEMBL1450505
PubChem CID: 16745608
Max Phase: Preclinical
Molecular Formula: C22H27NO7
Molecular Weight: 417.46
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCCCO)C=C2C1=O
Standard InChI: InChI=1S/C22H27NO7/c1-22(30-20(27)8-7-19(26)29-2)18(25)12-15-11-17(14-5-6-14)23(9-3-4-10-24)13-16(15)21(22)28/h11-14,24H,3-10H2,1-2H3
Standard InChI Key: XXIWCJHYACCRFZ-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 |
|---|
Calculated Properties
| Molecular Weight: 417.46 | Molecular Weight (Monoisotopic): 417.1788 | AlogP: 1.59 | #Rotatable Bonds: 9 |
| Polar Surface Area: 110.21 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.15 | CX LogD: 1.15 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.34 | Np Likeness Score: 1.38 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
