ID: ALA3669125
Chembl Id: CHEMBL3669125
PubChem CID: 118986979
Max Phase: Preclinical
Molecular Formula: C22H22N2O4S2
Molecular Weight: 442.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(/C=C2\SC(=S)N(CCNCc3ccc(C(=O)O)cc3)C2=O)cc1
Standard InChI: InChI=1S/C22H22N2O4S2/c1-2-28-18-9-5-15(6-10-18)13-19-20(25)24(22(29)30-19)12-11-23-14-16-3-7-17(8-4-16)21(26)27/h3-10,13,23H,2,11-12,14H2,1H3,(H,26,27)/b19-13-
Standard InChI Key: GWTVSEKWJKUHKU-UYRXBGFRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 442.56 | Molecular Weight (Monoisotopic): 442.1021 | AlogP: 3.77 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.87 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.79 | CX Basic pKa: 8.71 | CX LogP: 1.71 | CX LogD: 1.69 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -1.57 |
| 1. (2015) Non-ATP dependent inhibitors of extracellular signal-regulated kinase (ERK), |
Source(1):
