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SID847006
ID: ALA1371927
Chembl Id: CHEMBL1371927
PubChem CID: 649401
Max Phase: Preclinical
Molecular Formula: C14H9F3N4S
Molecular Weight: 322.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: N#CC1=C(N)SC(N)=C(C#N)C1c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C14H9F3N4S/c15-14(16,17)8-3-1-7(2-4-8)11-9(5-18)12(20)22-13(21)10(11)6-19/h1-4,11H,20-21H2
Standard InChI Key: TWDXZPPSGUPSLF-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: 322.32 | Molecular Weight (Monoisotopic): 322.0500 | AlogP: 2.92 | #Rotatable Bonds: 1 |
| Polar Surface Area: 99.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.35 | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np Likeness Score: -1.17 |
References
| 1. PubChem BioAssay data set, |
| 2. (2014) Inhibitors of crl4 ubiquitin ligase and uses thereof, |
