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SID24810049
ID: ALA1516871
Chembl Id: CHEMBL1516871
Cas Number: 328556-62-3
PubChem CID: 764325
Max Phase: Preclinical
Molecular Formula: C16H15N3OS
Molecular Weight: 297.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(-c2nnc(S)n2-c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C16H15N3OS/c1-11-3-7-13(8-4-11)19-15(17-18-16(19)21)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3,(H,18,21)
Standard InChI Key: XSCGKIDMJUFUJZ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
|---|
Calculated Properties
| Molecular Weight: 297.38 | Molecular Weight (Monoisotopic): 297.0936 | AlogP: 3.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.94 | CX Basic pKa: 1.17 | CX LogP: 3.93 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -1.81 |
References
| 1. PubChem BioAssay data set, |
| 2. (2014) Inhibitors of crl4 ubiquitin ligase and uses thereof, |
