ID: ALA3669127
Chembl Id: CHEMBL3669127
PubChem CID: 118986981
Max Phase: Preclinical
Molecular Formula: C18H18ClN5O2S2
Molecular Weight: 435.96
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(/C=C2\SC(=S)N(CCNc3nc(C)nc(Cl)n3)C2=O)cc1
Standard InChI: InChI=1S/C18H18ClN5O2S2/c1-3-26-13-6-4-12(5-7-13)10-14-15(25)24(18(27)28-14)9-8-20-17-22-11(2)21-16(19)23-17/h4-7,10H,3,8-9H2,1-2H3,(H,20,21,22,23)/b14-10-
Standard InChI Key: ADTXUBPKXFCUHW-UVTDQMKNSA-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: 435.96 | Molecular Weight (Monoisotopic): 435.0590 | AlogP: 3.55 | #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: ┄ | CX Basic pKa: 3.15 | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -2.05 |
| 1. (2015) Non-ATP dependent inhibitors of extracellular signal-regulated kinase (ERK), |
Source(1):
