My Cart
You have no items in your shopping cart.
ID: ALA51551
PubChem CID: 10560358
Max Phase: Preclinical
Molecular Formula: C12H16FNO
Molecular Weight: 209.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(=O)NCCCc1cccc(F)c1
Standard InChI: InChI=1S/C12H16FNO/c1-2-12(15)14-8-4-6-10-5-3-7-11(13)9-10/h3,5,7,9H,2,4,6,8H2,1H3,(H,14,15)
Standard InChI Key: CMYLALQQJAZNJI-UHFFFAOYSA-N
Molfile:
RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 4.5917 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 0.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 -0.5042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 7 2 0 5 4 1 0 6 5 1 0 7 13 1 0 8 12 2 0 9 1 1 0 10 3 1 0 11 8 1 0 12 7 1 0 13 14 1 0 14 10 1 0 15 9 1 0 5 11 2 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
Molecular Weight: 209.26 | Molecular Weight (Monoisotopic): 209.1216 | AlogP: 2.28 | #Rotatable Bonds: 5 |
Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.49 | CX LogD: 2.49 |
Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.74 | Np Likeness Score: -1.58 |
1. Garratt PJ, Travard S, Vonhoff S, Tsotinis A, Sugden D.. (1996) Mapping the melatonin receptor. 4. Comparison of the binding affinities of a series of substituted phenylalkyl amides., 39 (9): [PMID:8627603] [10.1021/jm9508189] |
2. Mor M, Rivara S, Silva C, Bordi F, Plazzi PV, Spadoni G, Diamantini G, Balsamini C, Tarzia G, Fraschini F, Lucini V, Nonno R, Stankov BM.. (1998) Melatonin receptor ligands: synthesis of new melatonin derivatives and comprehensive comparative molecular field analysis (CoMFA) study., 41 (20): [PMID:9748358] [10.1021/jm9810093] |
Source(1):