ID: ALA3798348
Chembl Id: CHEMBL3798348
PubChem CID: 127047966
Max Phase: Preclinical
Molecular Formula: C17H21N3O3
Molecular Weight: 315.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(N)c(C(O)CCNC(=O)Nc2ccccc2)c1
Standard InChI: InChI=1S/C17H21N3O3/c1-23-13-7-8-15(18)14(11-13)16(21)9-10-19-17(22)20-12-5-3-2-4-6-12/h2-8,11,16,21H,9-10,18H2,1H3,(H2,19,20,22)
Standard InChI Key: CWQZZVKNUPRQPL-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: 315.37 | Molecular Weight (Monoisotopic): 315.1583 | AlogP: 2.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.61 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.52 | CX Basic pKa: 4.02 | CX LogP: 1.27 | CX LogD: 1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -0.94 |
| 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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