ID: ALA4741670
Chembl Id: CHEMBL4741670
PubChem CID: 162646369
Max Phase: Preclinical
Molecular Formula: C23H42N4O2S
Molecular Weight: 438.68
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCC[C@H]1C[C@H](C(=O)NC[C@H]2CCCN2C(=O)[C@@H](NC(=S)CNC)C(C)(C)C)C1
Standard InChI: InChI=1S/C23H42N4O2S/c1-6-7-9-16-12-17(13-16)21(28)25-14-18-10-8-11-27(18)22(29)20(23(2,3)4)26-19(30)15-24-5/h16-18,20,24H,6-15H2,1-5H3,(H,25,28)(H,26,30)/t16-,17-,18-,20-/m1/s1
Standard InChI Key: PZXSDLFLQDLPKZ-SOAMZJECSA-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: 438.68 | Molecular Weight (Monoisotopic): 438.3028 | AlogP: 2.86 | #Rotatable Bonds: 10 |
| Polar Surface Area: 73.47 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.35 | CX Basic pKa: 9.92 | CX LogP: 2.62 | CX LogD: 0.35 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -0.28 |
| 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):
