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10a-Ethynyl-3-oxo-3,9,10,10a-tetrahydrophenanthrene-2-carbonitrile ID: ALA3577131
PubChem CID: 122177484
Max Phase: Preclinical
Molecular Formula: C17H11NO
Molecular Weight: 245.28
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C#CC12C=C(C#N)C(=O)C=C1c1ccccc1CC2
Standard InChI: InChI=1S/C17H11NO/c1-2-17-8-7-12-5-3-4-6-14(12)15(17)9-16(19)13(10-17)11-18/h1,3-6,9-10H,7-8H2
Standard InChI Key: IMCDSEHQYWDCNA-UHFFFAOYSA-N
Molfile:
RDKit 2D
19 21 0 0 0 0 0 0 0 0999 V2000
-3.4277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4277 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1332 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0631 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 2.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7466 4.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3678 2.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4111 3.5225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0487 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0867 -1.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
5 9 1 0
6 7 1 0
7 8 1 0
8 10 1 0
9 10 1 0
9 14 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
13 15 2 0
16 17 3 0
12 16 1 0
10 18 1 0
18 19 3 0
M END 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
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 245.28Molecular Weight (Monoisotopic): 245.0841AlogP: 2.67#Rotatable Bonds: ┄Polar Surface Area: 40.86Molecular Species: NEUTRALHBA: 2HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.09CX LogD: 3.09Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.66Np Likeness Score: 0.42
References 1. Li W, Zheng S, Higgins M, Morra RP, Mendis AT, Chien CW, Ojima I, Mierke DF, Dinkova-Kostova AT, Honda T.. (2015) New Monocyclic, Bicyclic, and Tricyclic Ethynylcyanodienones as Activators of the Keap1/Nrf2/ARE Pathway and Inhibitors of Inducible Nitric Oxide Synthase., 58 (11): [PMID:25965897 ] [10.1021/acs.jmedchem.5b00393 ]