ID: ALA4791105
Chembl Id: CHEMBL4791105
PubChem CID: 162670670
Max Phase: Preclinical
Molecular Formula: C15H9Cl2NO3S
Molecular Weight: 354.21
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)c1ccc2oc(SCc3ccc(Cl)cc3Cl)nc2c1
Standard InChI: InChI=1S/C15H9Cl2NO3S/c16-10-3-1-9(11(17)6-10)7-22-15-18-12-5-8(14(19)20)2-4-13(12)21-15/h1-6H,7H2,(H,19,20)
Standard InChI Key: XJWRLMFEUPVROI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 354.21 | Molecular Weight (Monoisotopic): 352.9680 | AlogP: 5.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.33 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.61 | CX Basic pKa: ┄ | CX LogP: 5.12 | CX LogD: 1.78 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: -1.74 |
| 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] |
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