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SID49647229
ID: ALA3197782
Chembl Id: CHEMBL3197782
Cas Number: 488724-42-1
PubChem CID: 6859249
Max Phase: Preclinical
Molecular Formula: C16H20N4S
Molecular Weight: 300.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccccc1/C=N/n1c(S)nnc1C1CCCCC1
Standard InChI: InChI=1S/C16H20N4S/c1-12-7-5-6-10-14(12)11-17-20-15(18-19-16(20)21)13-8-3-2-4-9-13/h5-7,10-11,13H,2-4,8-9H2,1H3,(H,19,21)/b17-11+
Standard InChI Key: LASITQBYGMVJNV-GZTJUZNOSA-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: 300.43 | Molecular Weight (Monoisotopic): 300.1409 | AlogP: 3.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.79 | CX Basic pKa: 0.95 | CX LogP: 3.89 | CX LogD: 3.75 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -1.68 |
References
| 1. PubChem BioAssay data set, |
