| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1270660
Max Phase: Preclinical
Molecular Formula: C20H16N4O6S
Molecular Weight: 440.44
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-326196
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1cc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)cc(C(=O)O)c1O
Standard InChI: InChI=1S/C20H16N4O6S/c1-12-10-16(11-18(19(12)25)20(26)27)24-23-14-4-2-13(3-5-14)21-22-15-6-8-17(9-7-15)31(28,29)30/h2-11,25H,1H3,(H,26,27)(H,28,29,30)/b22-21+,24-23+
Standard InChI Key: MZTTYRHRQVDPIL-RLPYSRNMSA-N
Associated Targets(Human)
PH domain leucine-rich repeat-containing protein phosphatase 2 32 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 440.44 | Molecular Weight (Monoisotopic): 440.0791 | AlogP: 5.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 161.34 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -5.25 | CX Basic pKa: 0.21 | CX LogP: 4.48 | CX LogD: 0.67 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: -0.29 |
References
| 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] |
Source
Source(1):