ID: ALA1270364
Chembl Id: CHEMBL1270364
PubChem CID: 414929
Max Phase: Preclinical
Molecular Formula: C20H16N4O7S
Molecular Weight: 456.44
Molecule Type: Small molecule
Associated Items:
Synonyms: NSC-65541 | CHEMBL1270364|NSC-65541|BDBM50328831|2-hydroxy-5-((E)-(2-methoxy-4-((E)-(4-sulfophenyl)diazenyl)phenyl)diazenyl)benzoic acid
Canonical SMILES: COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1/N=N/c1ccc(O)c(C(=O)O)c1
Standard InChI: InChI=1S/C20H16N4O7S/c1-31-19-11-14(22-21-12-2-6-15(7-3-12)32(28,29)30)4-8-17(19)24-23-13-5-9-18(25)16(10-13)20(26)27/h2-11,25H,1H3,(H,26,27)(H,28,29,30)/b22-21+,24-23+
Standard InChI Key: CAMUDURGYCTTQC-RLPYSRNMSA-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: 456.44 | Molecular Weight (Monoisotopic): 456.0740 | AlogP: 5.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 170.57 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -3.15 | CX Basic pKa: ┄ | CX LogP: 3.77 | CX LogD: 0.00 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -0.42 |
| 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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