ID: ALA4788110
Chembl Id: CHEMBL4788110
PubChem CID: 162669116
Max Phase: Preclinical
Molecular Formula: C21H31NO5
Molecular Weight: 377.48
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCC[C@H](O)/C=C/[C@H](NC(=O)OCc1ccccc1)C(=O)OC
Standard InChI: InChI=1S/C21H31NO5/c1-3-4-5-6-10-13-18(23)14-15-19(20(24)26-2)22-21(25)27-16-17-11-8-7-9-12-17/h7-9,11-12,14-15,18-19,23H,3-6,10,13,16H2,1-2H3,(H,22,25)/b15-14+/t18-,19-/m0/s1
Standard InChI Key: XFTNIFNHLYNQCE-YSSXYYCGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 377.48 | Molecular Weight (Monoisotopic): 377.2202 | AlogP: 3.73 | #Rotatable Bonds: 12 |
| Polar Surface Area: 84.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.30 | CX Basic pKa: ┄ | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: 0.58 |
| 1. Iyer, Malliga R., Wood, Casey M., Kunos, George. (2020) Recent progress in the discovery of ghrelin O-acyltransferase (GOAT) inhibitors, 11 (10): [PMID:33479618] [10.1039/d0md00210k] |
Source(1):
