ID: ALA198595
Chembl Id: CHEMBL198595
PubChem CID: 11615649
Max Phase: Preclinical
Molecular Formula: C11H13ClN2O2
Molecular Weight: 240.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NCCC(=O)c1cc(Cl)ccc1N
Standard InChI: InChI=1S/C11H13ClN2O2/c1-7(15)14-5-4-11(16)9-6-8(12)2-3-10(9)13/h2-3,6H,4-5,13H2,1H3,(H,14,15)
Standard InChI Key: IPAYVHWGALPZME-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: 240.69 | Molecular Weight (Monoisotopic): 240.0666 | AlogP: 1.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.77 | CX LogP: 1.09 | CX LogD: 1.09 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.62 | Np Likeness Score: -0.99 |
| 1. Entrena A, Camacho ME, Carrión MD, López-Cara LC, Velasco G, León J, Escames G, Acuña-Castroviejo D, Tapias V, Gallo MA, Vivó A, Espinosa A.. (2005) Kynurenamines as neural nitric oxide synthase inhibitors., 48 (26): [PMID:16366599] [10.1021/jm050740o] |
| 2. 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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