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SID24805511
ID: ALA1546346
Chembl Id: CHEMBL1546346
PubChem CID: 1949827
Max Phase: Preclinical
Molecular Formula: C16H18N2S
Molecular Weight: 270.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCc1c(C)nc2c(C)cccc2c1SCCC#N
Standard InChI: InChI=1S/C16H18N2S/c1-4-13-12(3)18-15-11(2)7-5-8-14(15)16(13)19-10-6-9-17/h5,7-8H,4,6,10H2,1-3H3
Standard InChI Key: BLCJFMITZKDTAW-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: 270.40 | Molecular Weight (Monoisotopic): 270.1191 | AlogP: 4.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 36.68 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.51 | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.61 | Np Likeness Score: -1.39 |
References
| 1. PubChem BioAssay data set, |
