ID: ALA3669126
Chembl Id: CHEMBL3669126
PubChem CID: 118986980
Max Phase: Preclinical
Molecular Formula: C17H15Cl2N5O2S2
Molecular Weight: 456.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(/C=C2\SC(=S)N(CCNc3nc(Cl)nc(Cl)n3)C2=O)cc1
Standard InChI: InChI=1S/C17H15Cl2N5O2S2/c1-2-26-11-5-3-10(4-6-11)9-12-13(25)24(17(27)28-12)8-7-20-16-22-14(18)21-15(19)23-16/h3-6,9H,2,7-8H2,1H3,(H,20,21,22,23)/b12-9-
Standard InChI Key: LUHOQEHJCOMYJI-XFXZXTDPSA-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: 456.38 | Molecular Weight (Monoisotopic): 455.0044 | AlogP: 3.89 | #Rotatable Bonds: 7 |
| Polar Surface Area: 80.24 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.91 | CX Basic pKa: ┄ | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -1.85 |
| 1. (2015) Non-ATP dependent inhibitors of extracellular signal-regulated kinase (ERK), |
Source(1):
