ID: ALA3669121
Chembl Id: CHEMBL3669121
PubChem CID: 118986977
Max Phase: Preclinical
Molecular Formula: C14H14N2OS2
Molecular Weight: 290.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S
Standard InChI: InChI=1S/C14H14N2OS2/c15-9-10-16-13(17)12(19-14(16)18)8-4-7-11-5-2-1-3-6-11/h1-8H,9-10,15H2/b7-4+,12-8-
Standard InChI Key: LTNMFFICGCDWIR-JHLWKMQHSA-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: 290.41 | Molecular Weight (Monoisotopic): 290.0548 | AlogP: 2.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.33 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.14 | CX LogP: 2.69 | CX LogD: 0.97 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -1.24 |
| 1. (2015) Non-ATP dependent inhibitors of extracellular signal-regulated kinase (ERK), |
Source(1):
