| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3924507
Max Phase: Preclinical
Molecular Formula: C29H32Cl2N2O5S
Molecular Weight: 591.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCO[C@H](c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC)C(C)(C)C
Standard InChI: InChI=1S/C29H32Cl2N2O5S/c1-7-11-38-25(29(3,4)5)19-10-8-9-18(24(19)37-6)23-15-39-28(32-23)33-26(34)17-13-21(30)20(22(31)14-17)12-16(2)27(35)36/h8-10,12-15,25H,7,11H2,1-6H3,(H,35,36)(H,32,33,34)/b16-12+/t25-/m1/s1
Standard InChI Key: BBEZGQPYGPBSLA-IMYWFDTISA-N
Associated Targets(Human)
Thrombopoietin receptor 559 Activities
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: 591.56 | Molecular Weight (Monoisotopic): 590.1409 | AlogP: 8.38 | #Rotatable Bonds: 10 |
| Polar Surface Area: 97.75 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.02 | CX Basic pKa: | CX LogP: 8.49 | CX LogD: 5.02 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: -0.83 |
References
| 1. (2013) Pharmaceutical composition containing optically active compound having thrombopoietin receptor agonist activity, and intermediate therefor, |
Source
Source(1):