ID: ALA4793203
Chembl Id: CHEMBL4793203
PubChem CID: 134229508
Max Phase: Preclinical
Molecular Formula: C16H15N7O
Molecular Weight: 321.34
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1nc2nonc2c(N)c1Cc1ccc(C#N)c(NC2CC2)n1
Standard InChI: InChI=1S/C16H15N7O/c1-8-12(13(18)14-16(19-8)23-24-22-14)6-11-3-2-9(7-17)15(21-11)20-10-4-5-10/h2-3,10H,4-6,18H2,1H3,(H,20,21)
Standard InChI Key: FFSUJBAEJTXBRA-UHFFFAOYSA-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: 321.34 | Molecular Weight (Monoisotopic): 321.1338 | AlogP: 1.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 126.54 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.67 | CX LogP: 0.87 | CX LogD: 0.87 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -1.51 |
| 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):
