ID: ALA1893956
Chembl Id: CHEMBL1893956
PubChem CID: 3478648
Max Phase: Preclinical
Molecular Formula: C17H21N3O3S
Molecular Weight: 347.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC(=O)Nc1c2c(nn1-c1cccc(C)c1C)CS(=O)(=O)C2
Standard InChI: InChI=1S/C17H21N3O3S/c1-4-6-16(21)18-17-13-9-24(22,23)10-14(13)19-20(17)15-8-5-7-11(2)12(15)3/h5,7-8H,4,6,9-10H2,1-3H3,(H,18,21)
Standard InChI Key: AOEAJFGPRBXXOU-UHFFFAOYSA-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 |
|---|
| 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: 347.44 | Molecular Weight (Monoisotopic): 347.1304 | AlogP: 2.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.48 | CX Basic pKa: 0.60 | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.92 | Np Likeness Score: -2.00 |
| 1. PubChem BioAssay data set, |
Source(1):
