ID: ALA3800094
Chembl Id: CHEMBL3800094
PubChem CID: 127048098
Max Phase: Preclinical
Molecular Formula: C16H18ClN3O2
Molecular Weight: 319.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(Cl)cc1C(O)CCNC(=O)Nc1ccccc1
Standard InChI: InChI=1S/C16H18ClN3O2/c17-11-6-7-14(18)13(10-11)15(21)8-9-19-16(22)20-12-4-2-1-3-5-12/h1-7,10,15,21H,8-9,18H2,(H2,19,20,22)
Standard InChI Key: QLIGSTMEZSPHCZ-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: 319.79 | Molecular Weight (Monoisotopic): 319.1088 | AlogP: 3.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.38 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.52 | CX Basic pKa: 2.59 | CX LogP: 2.03 | CX LogD: 2.03 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.64 | Np Likeness Score: -1.19 |
| 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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