ID: ALA3798114
Chembl Id: CHEMBL3798114
PubChem CID: 127047755
Max Phase: Preclinical
Molecular Formula: C11H17N3OS
Molecular Weight: 239.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=S)NCCC(O)c1ccccc1N
Standard InChI: InChI=1S/C11H17N3OS/c1-13-11(16)14-7-6-10(15)8-4-2-3-5-9(8)12/h2-5,10,15H,6-7,12H2,1H3,(H2,13,14,16)
Standard InChI Key: ODZHIGBKQNITTR-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 |
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| Molecular Weight: 239.34 | Molecular Weight (Monoisotopic): 239.1092 | AlogP: 0.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.31 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.55 | CX LogP: 0.30 | CX LogD: 0.30 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.46 | Np Likeness Score: -0.70 |
| 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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