| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5077585
Max Phase: Preclinical
Molecular Formula: C16H12F4N2O3S
Molecular Weight: 388.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1nc(C(F)(F)F)cc1COc1cc(F)c2c(CC(=O)O)csc2c1
Standard InChI: InChI=1S/C16H12F4N2O3S/c1-22-9(3-13(21-22)16(18,19)20)6-25-10-4-11(17)15-8(2-14(23)24)7-26-12(15)5-10/h3-5,7H,2,6H2,1H3,(H,23,24)
Standard InChI Key: NJJNBHKINWOECV-UHFFFAOYSA-N
Associated Targets(Human)
Ghrelin O-acyltransferase 125 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: 388.34 | Molecular Weight (Monoisotopic): 388.0505 | AlogP: 4.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.35 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.41 | CX Basic pKa: | CX LogP: 3.81 | CX LogD: 0.93 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -1.30 |
References
| 1. (2017) Aromatic ring compound as ghrelin o-acyltransferase inhibitor, |
Source
Source(1):