| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3627926
Max Phase: Preclinical
Molecular Formula: C20H19Cl2NO2
Molecular Weight: 376.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12
Standard InChI: InChI=1S/C20H19Cl2NO2/c21-13-4-14-15(19(24)25)6-17(23-18(14)16(22)5-13)20-7-10-1-11(8-20)3-12(2-10)9-20/h4-6,10-12H,1-3,7-9H2,(H,24,25)
Standard InChI Key: UBEOXBXGCAWKSO-UHFFFAOYSA-N
Associated Targets(Human)
Phosphatidylinositol-3,4,5-trisphosphate 5-phosphatase 1 17 Activities
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 180 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 376.28 | Molecular Weight (Monoisotopic): 375.0793 | AlogP: 5.71 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.56 | CX Basic pKa: | CX LogP: 5.73 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -0.60 |
References
| 1. Russo CM, Adhikari AA, Wallach DR, Fernandes S, Balch AN, Kerr WG, Chisholm JD.. (2015) Synthesis and initial evaluation of quinoline-based inhibitors of the SH2-containing inositol 5'-phosphatase (SHIP)., 25 (22): [PMID:26453006] [10.1016/j.bmcl.2015.09.034] |
Source
Source(1):