ID: ALA3798462
Chembl Id: CHEMBL3798462
PubChem CID: 127047631
Max Phase: Preclinical
Molecular Formula: C12H17N3O2S
Molecular Weight: 267.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=S)NCCC(=O)c1cc(OC)ccc1N
Standard InChI: InChI=1S/C12H17N3O2S/c1-14-12(18)15-6-5-11(16)9-7-8(17-2)3-4-10(9)13/h3-4,7H,5-6,13H2,1-2H3,(H2,14,15,18)
Standard InChI Key: HSXIJIMUSUMTES-UHFFFAOYSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 267.35 | Molecular Weight (Monoisotopic): 267.1041 | AlogP: 0.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.38 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.28 | CX LogP: 1.11 | CX LogD: 1.11 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.42 | Np Likeness Score: -1.00 |
| 1. Chayah M, Camacho ME, Carrion MD, Gallo MA, Romero M, Duarte J. (2016) N,N-Disubstituted thiourea and urea derivatives: design, synthesis, docking studies and biological evaluation against nitric oxide synthase, 7 (4): [10.1039/C5MD00477B] |
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