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SID26725084 ID: ALA448328
Cas Number: 64363-86-6
PubChem CID: 3861164
Max Phase: Preclinical
Molecular Formula: C14H18N2O2
Molecular Weight: 246.31
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)[O-]
Standard InChI: InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3
Standard InChI Key: AOHCBEAZXHZMOR-UHFFFAOYSA-N
Molfile:
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
3.5954 -13.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5941 -14.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3060 -14.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3040 -13.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0210 -13.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0262 -14.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8131 -14.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2943 -13.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8048 -13.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0544 -12.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8592 -12.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1088 -11.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4141 -12.8698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9948 -13.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8185 -13.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0119 -12.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9148 -11.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5553 -10.8653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 9 2 0
9 5 1 0
4 1 1 0
9 10 1 0
5 6 1 0
10 11 1 0
11 12 1 0
2 3 1 0
11 13 1 0
3 6 2 0
13 14 1 0
1 2 2 0
13 15 1 0
5 4 2 0
13 16 1 0
6 7 1 0
7 8 1 0
12 17 1 0
12 18 2 0
M CHG 2 13 1 17 -1
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 246.31Molecular Weight (Monoisotopic): 246.1368AlogP: 0.54#Rotatable Bonds: 4Polar Surface Area: 55.92Molecular Species: ACIDHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.60CX Basic pKa: ┄CX LogP: -2.17CX LogD: -1.40Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.80Np Likeness Score: 0.31
References 1. PubChem BioAssay data set, 2. Song Y, Pan L, Li W, Si Y, Zhou D, Zheng C, Hao X, Jia X, Jia Y, Shi M, Jia X, Li N, Hou Y.. (2017) Natural neuro-inflammatory inhibitors from Caragana turfanensis., 27 (20): [PMID:28911817 ] [10.1016/j.bmcl.2017.08.047 ]