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2-(Cyclohexylmethoxy)-ethyl-N-[(S)-2-oxoazetidin-3-yl]-carbamate
ID: ALA3770450
PubChem CID: 86280724
Max Phase: Preclinical
Molecular Formula: C13H22N2O4
Molecular Weight: 270.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(N[C@H]1CNC1=O)OCCOCC1CCCCC1
Standard InChI: InChI=1S/C13H22N2O4/c16-12-11(8-14-12)15-13(17)19-7-6-18-9-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,14,16)(H,15,17)/t11-/m0/s1
Standard InChI Key: ZACHEXOCLFQUCP-NSHDSACASA-N
Molfile:
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4855 -8.2648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1470 -8.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4761 -11.8353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4191 -10.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4833 -9.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5404 -10.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2193 -10.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 2 0
1 4 1 0
5 6 1 0
6 7 1 0
7 8 1 0
5 8 1 0
6 9 2 0
7 2 1 1
10 11 1 0
12 13 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
14 19 1 0
13 14 1 0
11 12 1 0
4 10 1 0
M END
Associated Targets(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 |
Calculated Properties
Molecular Weight: 270.33 | Molecular Weight (Monoisotopic): 270.1580 | AlogP: 0.81 | #Rotatable Bonds: 6 |
Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.14 | CX Basic pKa: ┄ | CX LogP: 0.82 | CX LogD: 0.82 |
Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.55 | Np Likeness Score: -0.36 |
References
1. Nuzzi A, Fiasella A, Ortega JA, Pagliuca C, Ponzano S, Pizzirani D, Bertozzi SM, Ottonello G, Tarozzo G, Reggiani A, Bandiera T, Bertozzi F, Piomelli D.. (2016) Potent α-amino-β-lactam carbamic acid ester as NAAA inhibitors. Synthesis and structure-activity relationship (SAR) studies., 111 [PMID:26866968] [10.1016/j.ejmech.2016.01.046] |