| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4558660
Max Phase: Preclinical
Molecular Formula: C33H54N4O6
Molecular Weight: 602.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCC(C)(O)/C=C/[C@H](NC(=O)C(C)(C)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
Standard InChI: InChI=1S/C33H54N4O6/c1-7-8-9-10-14-18-33(6,43)19-17-25(37-31(42)32(4,5)22-38)29(40)36-27(21-24-15-12-11-13-16-24)30(41)35-26(28(34)39)20-23(2)3/h11-13,15-17,19,23,25-27,38,43H,7-10,14,18,20-22H2,1-6H3,(H2,34,39)(H,35,41)(H,36,40)(H,37,42)/b19-17+/t25-,26-,27-,33?/m0/s1
Standard InChI Key: NQJBLNHMEVRINX-RMXWBKHOSA-N
Associated Targets(non-human)
Ghrelin O-acyltransferase 37 Activities
Molecule Features
| 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 |
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: 602.82 | Molecular Weight (Monoisotopic): 602.4043 | AlogP: 2.90 | #Rotatable Bonds: 20 |
| Polar Surface Area: 170.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.00 | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.10 | Np Likeness Score: 0.56 |
References
| 1. (2012) Small molecule inhibitors of ghrelin O-acyltransferase, |
Source
Source(1):