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N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]cyclohexanocarboxamide
ID: ALA198615
Chembl Id: CHEMBL198615
PubChem CID: 11681048
Max Phase: Preclinical
Molecular Formula: C17H24N2O3
Molecular Weight: 304.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(N)c(C(=O)CCNC(=O)C2CCCCC2)c1
Standard InChI: InChI=1S/C17H24N2O3/c1-22-13-7-8-15(18)14(11-13)16(20)9-10-19-17(21)12-5-3-2-4-6-12/h7-8,11-12H,2-6,9-10,18H2,1H3,(H,19,21)
Standard InChI Key: WAOKHLFSZCLVRS-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 304.39 | Molecular Weight (Monoisotopic): 304.1787 | AlogP: 2.55 | #Rotatable Bonds: 6 |
Polar Surface Area: 81.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 3.17 | CX LogP: 2.44 | CX LogD: 2.44 |
Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: -0.84 |
References
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] |