The store will not work correctly when cookies are disabled.
SID47199801
ID: ALA1349584
Chembl Id: CHEMBL1349584
PubChem CID: 23723959
Max Phase: Preclinical
Molecular Formula: C23H29NO4
Molecular Weight: 383.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)cc2)CC1
Standard InChI: InChI=1S/C23H29NO4/c1-2-27-22(26)23(14-17-28-21-6-4-3-5-7-21)12-15-24(16-13-23)18-19-8-10-20(25)11-9-19/h3-11,25H,2,12-18H2,1H3
Standard InChI Key: MYAGBISXZVERBS-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: 383.49 | Molecular Weight (Monoisotopic): 383.2097 | AlogP: 4.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 59.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.50 | CX Basic pKa: 7.91 | CX LogP: 3.93 | CX LogD: 3.45 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -0.50 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. (2016) Compounds and compounds for use in methods for treating diseases or conditions mediated by protein disulfide isomerase, |
