ID: ALA3669123
Chembl Id: CHEMBL3669123
PubChem CID: 118986978
Max Phase: Preclinical
Molecular Formula: C14H16N2O3S2
Molecular Weight: 324.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C2\SC(=S)N(CCN)C2=O)cc1OC
Standard InChI: InChI=1S/C14H16N2O3S2/c1-18-10-4-3-9(7-11(10)19-2)8-12-13(17)16(6-5-15)14(20)21-12/h3-4,7-8H,5-6,15H2,1-2H3/b12-8-
Standard InChI Key: URVWPCBRRQVMJC-WQLSENKSSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 324.43 | Molecular Weight (Monoisotopic): 324.0602 | AlogP: 1.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.79 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.14 | CX LogP: 1.85 | CX LogD: 0.12 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.66 | Np Likeness Score: -1.36 |
| 1. (2015) Non-ATP dependent inhibitors of extracellular signal-regulated kinase (ERK), |
Source(1):
