ID: ALA3799105
Chembl Id: CHEMBL3799105
PubChem CID: 127047968
Max Phase: Preclinical
Molecular Formula: C13H20ClN3OS
Molecular Weight: 301.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCNC(=S)NCCC(O)c1cc(Cl)ccc1N
Standard InChI: InChI=1S/C13H20ClN3OS/c1-2-6-16-13(19)17-7-5-12(18)10-8-9(14)3-4-11(10)15/h3-4,8,12,18H,2,5-7,15H2,1H3,(H2,16,17,19)
Standard InChI Key: FLBREAQKZAHIJS-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: 301.84 | Molecular Weight (Monoisotopic): 301.1016 | AlogP: 2.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.31 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.72 | CX LogP: 1.78 | CX LogD: 1.78 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.48 | Np Likeness Score: -1.06 |
| 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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