ID: ALA1270267
Chembl Id: CHEMBL1270267
PubChem CID: 281363
Max Phase: Preclinical
Molecular Formula: C20H14N4O5S2
Molecular Weight: 454.49
Molecule Type: Small molecule
Associated Items:
Synonyms: NSC-134146 | NSC-134146|CHEMBL1270267|NSC134146|BDBM50328830|2-hydroxy-3-((4-(N-thiazol-2-ylsulfamoyl)phenyl)diazenyl)-1-naphthoic acid
Canonical SMILES: O=C(O)c1c(O)c(/N=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc2ccccc12
Standard InChI: InChI=1S/C20H14N4O5S2/c25-18-16(11-12-3-1-2-4-15(12)17(18)19(26)27)23-22-13-5-7-14(8-6-13)31(28,29)24-20-21-9-10-30-20/h1-11,25H,(H,21,24)(H,26,27)/b23-22+
Standard InChI Key: SOENMTNLSXPXBX-GHVJWSGMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 454.49 | Molecular Weight (Monoisotopic): 454.0406 | AlogP: 4.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 141.31 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.81 | CX Basic pKa: 0.59 | CX LogP: 5.20 | CX LogD: 1.15 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -1.24 |
| 1. Sierecki E, Sinko W, McCammon JA, Newton AC.. (2010) Discovery of small molecule inhibitors of the PH domain leucine-rich repeat protein phosphatase (PHLPP) by chemical and virtual screening., 53 (19): [PMID:20836557] [10.1021/jm100331d] |
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