| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1206417
Max Phase: Preclinical
Molecular Formula: C22H17N3O6S
Molecular Weight: 451.46
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-366218
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(=O)Nc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
Standard InChI: InChI=1S/C22H17N3O6S/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(32(29,30)31)20(23)19-18(16)21(27)14-4-2-3-5-15(14)22(19)28/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31)
Standard InChI Key: CKDSSRXGNPFPPZ-UHFFFAOYSA-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: 451.46 | Molecular Weight (Monoisotopic): 451.0838 | AlogP: 2.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 155.66 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -2.97 | CX Basic pKa: | CX LogP: 2.13 | CX LogD: 1.52 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.27 | Np Likeness Score: -0.47 |
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):