ID: ALA1270266
Chembl Id: CHEMBL1270266
Cas Number: 739301-85-0
PubChem CID: 413222
Max Phase: Preclinical
Molecular Formula: C20H18N6O3
Molecular Weight: 390.40
Molecule Type: Small molecule
Associated Items:
Synonyms: NSC-45586 | NSC45586|CHEMBL1270266|NSC-45586|739301-85-0|DTXSID801039270|BDBM50328826|5-((E)-(4-((E)-(2,4-diamino-5-methylphenyl)diazenyl)phenyl)diazenyl)-2-hydroxybenzoic acid|HY-19820|CS-0016846|5-((4-((2,4-Diamino-5-methylphenyl)diazenyl)phenyl)diazenyl)-2-hydroxybenzoic acid|Benzoic acid, 5-[2-[4-[2-(2,4-diamino-5-methylphenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-
Canonical SMILES: Cc1cc(/N=N/c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)c(N)cc1N
Standard InChI: InChI=1S/C20H18N6O3/c1-11-8-18(17(22)10-16(11)21)26-24-13-4-2-12(3-5-13)23-25-14-6-7-19(27)15(9-14)20(28)29/h2-10,27H,21-22H2,1H3,(H,28,29)/b25-23+,26-24+
Standard InChI Key: LNPJMIMLAFXLSJ-OGGGYYITSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 390.40 | Molecular Weight (Monoisotopic): 390.1440 | AlogP: 5.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 159.01 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.54 | CX Basic pKa: 2.94 | CX LogP: 5.02 | CX LogD: 2.21 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.34 | Np Likeness Score: -0.29 |
| 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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