ID: ALA4540928
Chembl Id: CHEMBL4540928
PubChem CID: 89274389
Max Phase: Preclinical
Molecular Formula: C18H35NO5
Molecular Weight: 345.48
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCC(O)CC[C@H](NC(=O)C(C)(C)CO)C(=O)OC
Standard InChI: InChI=1S/C18H35NO5/c1-5-6-7-8-9-10-14(21)11-12-15(16(22)24-4)19-17(23)18(2,3)13-20/h14-15,20-21H,5-13H2,1-4H3,(H,19,23)/t14?,15-/m0/s1
Standard InChI Key: MNERJHYWFIOPJM-LOACHALJSA-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: 345.48 | Molecular Weight (Monoisotopic): 345.2515 | AlogP: 2.16 | #Rotatable Bonds: 13 |
| Polar Surface Area: 95.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.55 | CX Basic pKa: ┄ | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.35 | Np Likeness Score: 0.75 |
| 1. (2012) Small molecule inhibitors of ghrelin O-acyltransferase, |
Source(1):
