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SID4241965
ID: ALA1485902
Chembl Id: CHEMBL1485902
PubChem CID: 3236878
Max Phase: Preclinical
Molecular Formula: C12H14FN3S
Molecular Weight: 251.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)Cn1c(S)nnc1-c1ccc(F)cc1
Standard InChI: InChI=1S/C12H14FN3S/c1-8(2)7-16-11(14-15-12(16)17)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H,15,17)
Standard InChI Key: BXUHDWUDSFTTFL-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: 251.33 | Molecular Weight (Monoisotopic): 251.0892 | AlogP: 3.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.64 | CX Basic pKa: 1.51 | CX LogP: 3.31 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.85 | Np Likeness Score: -2.32 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
