ID: ALA3797791
Chembl Id: CHEMBL3797791
PubChem CID: 127047963
Max Phase: Preclinical
Molecular Formula: C14H23N3O2S
Molecular Weight: 297.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCNC(=S)NCCC(O)c1cc(OC)ccc1N
Standard InChI: InChI=1S/C14H23N3O2S/c1-3-7-16-14(20)17-8-6-13(18)11-9-10(19-2)4-5-12(11)15/h4-5,9,13,18H,3,6-8,15H2,1-2H3,(H2,16,17,20)
Standard InChI Key: PFKIFOIYDJINCI-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 297.42 | Molecular Weight (Monoisotopic): 297.1511 | AlogP: 1.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.15 | CX LogP: 1.02 | CX LogD: 1.02 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.45 | Np Likeness Score: -0.78 |
| 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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