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SID103061740
ID: ALA1882430
Chembl Id: CHEMBL1882430
Cas Number: 862975-18-6
PubChem CID: 7158830
Max Phase: Preclinical
Molecular Formula: C16H11FN4O2S
Molecular Weight: 342.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)cc1
Standard InChI: InChI=1S/C16H11FN4O2S/c1-22-10-7-5-9(6-8-10)14-20-21-15(23-14)19-16-18-13-11(17)3-2-4-12(13)24-16/h2-8H,1H3,(H,18,19,21)
Standard InChI Key: MJTZAHHYEVPIDG-UHFFFAOYSA-N
Associated Targets(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: 342.36 | Molecular Weight (Monoisotopic): 342.0587 | AlogP: 4.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.07 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.96 | CX Basic pKa: ┄ | CX LogP: 3.91 | CX LogD: 2.30 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -2.34 |
References
| 1. PubChem BioAssay data set, |
| 2. Tautz L, Senis YA, Oury C, Rahmouni S.. (2015) Perspective: Tyrosine phosphatases as novel targets for antiplatelet therapy., 23 (12): [PMID:25921264] [10.1016/j.bmc.2015.03.075] |
