| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4103320
Max Phase: Preclinical
Molecular Formula: C33H37NO4
Molecular Weight: 511.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCN(Cc1ccc(C#Cc2ccc(CCCC)cc2)cc1)C(=O)c1ccc(O)c(C(=O)O)c1
Standard InChI: InChI=1S/C33H37NO4/c1-3-5-7-8-22-34(32(36)29-20-21-31(35)30(23-29)33(37)38)24-28-18-16-27(17-19-28)15-14-26-12-10-25(11-13-26)9-6-4-2/h10-13,16-21,23,35H,3-9,22,24H2,1-2H3,(H,37,38)
Standard InChI Key: NKPCGGOBSDYZNF-UHFFFAOYSA-N
Associated Targets(Human)
Receptor-type tyrosine-protein phosphatase O 15 Activities
THP-1 11052 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Mus musculus 284745 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 |
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Properties
| Molecular Weight: 511.66 | Molecular Weight (Monoisotopic): 511.2723 | AlogP: 7.06 | #Rotatable Bonds: 12 |
| Polar Surface Area: 77.84 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.58 | CX Basic pKa: | CX LogP: 9.18 | CX LogD: 5.67 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.20 | Np Likeness Score: -0.58 |
References
| 1. (2011) GLEPP-1 inhibitors in the treatment of autoimmune and/or inflammatory disorders, |
Source
Source(1):