ID: ALA3669122
Chembl Id: CHEMBL3669122
Cas Number: 924869-80-7
PubChem CID: 96869421
Max Phase: Preclinical
Molecular Formula: C13H12N2O3S2
Molecular Weight: 308.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S
Standard InChI: InChI=1S/C13H12N2O3S2/c14-3-4-15-12(16)11(20-13(15)19)6-8-1-2-9-10(5-8)18-7-17-9/h1-2,5-6H,3-4,7,14H2/b11-6-
Standard InChI Key: BUBDMZSKWQUTPR-WDZFZDKYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 308.38 | Molecular Weight (Monoisotopic): 308.0289 | AlogP: 1.58 | #Rotatable Bonds: 3 |
| 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: 1.79 | CX LogD: 0.06 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.33 |
| 1. (2015) Non-ATP dependent inhibitors of extracellular signal-regulated kinase (ERK), |
Source(1):
