| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4550281
Max Phase: Preclinical
Molecular Formula: C31H51N7O7
Molecular Weight: 633.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCC(=O)NC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
Standard InChI: InChI=1S/C31H51N7O7/c1-4-5-6-7-11-14-26(40)34-18-24(38-31(45)25(19-39)35-27(41)17-32)30(44)37-23(16-21-12-9-8-10-13-21)29(43)36-22(28(33)42)15-20(2)3/h8-10,12-13,20,22-25,39H,4-7,11,14-19,32H2,1-3H3,(H2,33,42)(H,34,40)(H,35,41)(H,36,43)(H,37,44)(H,38,45)/t22-,23-,24-,25-/m0/s1
Standard InChI Key: BYIRIYOZTXBPOM-QORCZRPOSA-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: 633.79 | Molecular Weight (Monoisotopic): 633.3850 | AlogP: -0.87 | #Rotatable Bonds: 22 |
| Polar Surface Area: 234.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.53 | CX Basic pKa: 7.84 | CX LogP: -0.65 | CX LogD: -1.22 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.07 | Np Likeness Score: 0.01 |
References
| 1. (2012) Small molecule inhibitors of ghrelin O-acyltransferase, |
Source
Source(1):