ID: ALA1270365
Chembl Id: CHEMBL1270365
PubChem CID: 281362
Max Phase: Preclinical
Molecular Formula: C22H16N4O5S
Molecular Weight: 448.46
Molecule Type: Small molecule
Associated Items:
Synonyms: NSC-134145 | NSC-134145|CHEMBL1270365|NSC134145|BDBM50328832|2-hydroxy-3-((4-(N-pyridin-2-ylsulfamoyl)phenyl)diazenyl)-1-naphthoic acid
Canonical SMILES: O=C(O)c1c(O)c(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc2ccccc12
Standard InChI: InChI=1S/C22H16N4O5S/c27-21-18(13-14-5-1-2-6-17(14)20(21)22(28)29)25-24-15-8-10-16(11-9-15)32(30,31)26-19-7-3-4-12-23-19/h1-13,27H,(H,23,26)(H,28,29)/b25-24+
Standard InChI Key: LCGXWMRUOJJEIS-OCOZRVBESA-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: 448.46 | Molecular Weight (Monoisotopic): 448.0841 | AlogP: 4.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 141.31 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.81 | CX Basic pKa: 0.48 | CX LogP: 5.24 | CX LogD: 1.19 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -0.99 |
| 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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