ID: ALA3669120
Chembl Id: CHEMBL3669120
PubChem CID: 71697073
Max Phase: Preclinical
Molecular Formula: C14H16N2O2S2
Molecular Weight: 308.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(/C=C2\SC(=S)N(CCN)C2=O)cc1
Standard InChI: InChI=1S/C14H16N2O2S2/c1-2-18-11-5-3-10(4-6-11)9-12-13(17)16(8-7-15)14(19)20-12/h3-6,9H,2,7-8,15H2,1H3/b12-9-
Standard InChI Key: GYJTUKQKGFMUTI-XFXZXTDPSA-N
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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 |
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| Molecular Weight: 308.43 | Molecular Weight (Monoisotopic): 308.0653 | AlogP: 2.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.56 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.14 | CX LogP: 2.37 | CX LogD: 0.64 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: -1.79 |
| 1. (2015) Non-ATP dependent inhibitors of extracellular signal-regulated kinase (ERK), |
Source(1):
