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SID17409409
ID: ALA1503803
Chembl Id: CHEMBL1503803
Cas Number: 865659-97-8
PubChem CID: 1474810
Max Phase: Preclinical
Molecular Formula: C11H10F3N5S2
Molecular Weight: 333.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCn1c(S)nnc1-c1cc2c(C(F)(F)F)nn(C)c2s1
Standard InChI: InChI=1S/C11H10F3N5S2/c1-3-19-8(15-16-10(19)20)6-4-5-7(11(12,13)14)17-18(2)9(5)21-6/h4H,3H2,1-2H3,(H,16,20)
Standard InChI Key: NDPGBLUZXBKNDX-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: 333.36 | Molecular Weight (Monoisotopic): 333.0330 | AlogP: 3.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.53 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.18 | CX Basic pKa: 0.93 | CX LogP: 3.12 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -2.48 |
References
| 1. PubChem BioAssay data set, |
