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SID14726122
ID: ALA1526553
Chembl Id: CHEMBL1526553
PubChem CID: 1433805
Max Phase: Preclinical
Molecular Formula: C17H13N3OS
Molecular Weight: 307.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc2nc(SCc3cccnc3)c(C#N)cc2c1
Standard InChI: InChI=1S/C17H13N3OS/c1-21-15-4-5-16-13(8-15)7-14(9-18)17(20-16)22-11-12-3-2-6-19-10-12/h2-8,10H,11H2,1H3
Standard InChI Key: RRCGFKPVTREQHE-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: 307.38 | Molecular Weight (Monoisotopic): 307.0779 | AlogP: 3.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.85 | CX LogP: 3.46 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -1.92 |
References
| 1. PubChem BioAssay data set, |
