ID: ALA1269666
Chembl Id: CHEMBL1269666
Cas Number: 104397-05-9
PubChem CID: 413727
Max Phase: Preclinical
Molecular Formula: C31H24N8O6S
Molecular Weight: 636.65
Molecule Type: Small molecule
Associated Items:
Synonyms: NSC-51532 | CHEMBL1269666|NSC-51532|DTXSID70859744|BDBM50328829|104397-05-9|5-((4'-((2,4-Diamino-5-((4-sulfophenyl)diazenyl)phenyl)diazenyl)[biphenyl]-4-yl)diazenyl)-2-hydroxybenzoic acid|5-(4''-((2,4-diamino-5-((4-sulfophenyl)diazenyl)phenyl)diazenyl)biphenyl-4-yl)diazenyl)-2-hydroxybenzoic acid
Canonical SMILES: Nc1cc(N)c(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1/N=N/c1ccc(-c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)cc1
Standard InChI: InChI=1S/C31H24N8O6S/c32-26-16-27(33)29(39-36-22-9-12-24(13-10-22)46(43,44)45)17-28(26)38-35-21-7-3-19(4-8-21)18-1-5-20(6-2-18)34-37-23-11-14-30(40)25(15-23)31(41)42/h1-17,40H,32-33H2,(H,41,42)(H,43,44,45)/b37-34+,38-35+,39-36+
Standard InChI Key: ZPTZVNALDNIANP-GMHCBVOVSA-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: 636.65 | Molecular Weight (Monoisotopic): 636.1540 | AlogP: 8.41 | #Rotatable Bonds: 9 |
| Polar Surface Area: 238.10 | Molecular Species: ACID | HBA: 12 | HBD: 5 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: -2.74 | CX Basic pKa: 1.42 | CX LogP: 6.99 | CX LogD: 2.55 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.06 | Np Likeness Score: -0.27 |
| 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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