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SID17407129
ID: ALA1378454
Chembl Id: CHEMBL1378454
PubChem CID: 843860
Max Phase: Preclinical
Molecular Formula: C16H17N3S2
Molecular Weight: 315.47
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)c1cc(-c2nnc(S)n2Cc2ccccc2)cs1
Standard InChI: InChI=1S/C16H17N3S2/c1-11(2)14-8-13(10-21-14)15-17-18-16(20)19(15)9-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,18,20)
Standard InChI Key: GYKNPKHETNFFHQ-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: 315.47 | Molecular Weight (Monoisotopic): 315.0864 | AlogP: 4.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.04 | CX Basic pKa: 1.30 | CX LogP: 4.80 | CX LogD: 4.72 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -1.87 |
References
| 1. PubChem BioAssay data set, |
