ID: ALA1269665
Chembl Id: CHEMBL1269665
PubChem CID: 416552
Max Phase: Preclinical
Molecular Formula: C27H24N8O6S
Molecular Weight: 588.61
Molecule Type: Small molecule
Associated Items:
Synonyms: NSC-79714 | CHEMBL1269665|NSC-79714|BDBM50328827|5-((E)-(4-((E)-(2,4-diamino-5-methyl-3-((E)-(4-methyl-2-sulfophenyl)diazenyl)phenyl)diazenyl)phenyl)diazenyl)-2-hydroxybenzoic acid
Canonical SMILES: Cc1ccc(/N=N/c2c(N)c(C)cc(/N=N/c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)c2N)c(S(=O)(=O)O)c1
Standard InChI: InChI=1S/C27H24N8O6S/c1-14-3-9-20(23(11-14)42(39,40)41)33-35-26-24(28)15(2)12-21(25(26)29)34-31-17-6-4-16(5-7-17)30-32-18-8-10-22(36)19(13-18)27(37)38/h3-13,36H,28-29H2,1-2H3,(H,37,38)(H,39,40,41)/b32-30+,34-31+,35-33+
Standard InChI Key: YQRCCACEVOHSDF-JYZMYSRCSA-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: 588.61 | Molecular Weight (Monoisotopic): 588.1540 | AlogP: 7.36 | #Rotatable Bonds: 8 |
| 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: -2.34 | CX Basic pKa: 1.20 | CX LogP: 6.21 | CX LogD: 1.93 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.08 | 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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