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(5,6-Dimethoxy-indan-2-yl)-dipropyl-amine ID: ALA16410
Cas Number: 1217227-99-0
PubChem CID: 5626
Max Phase: Preclinical
Molecular Formula: C17H27NO2
Molecular Weight: 277.41
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Synonyms: PNU-99194A | 82668-33-5|JPC-211|1H-Inden-2-amine, 2,3-dihydro-5,6-dimethoxy-N,N-dipropyl-|PNU-99194A free base|U-99194|CHEMBL16410|929J96FO8T|JPC 211|1H-Inden-2-amine,2,3-dihydro-5,6-dimethoxy-N,N-dipropyl-|1217227-99-0|UNII-929J96FO8T|TAM-67|U 99194|5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine|2-Di-n-propylamino-5,6-dimethoxyindane|NCGC00016073-01|Tocris-1357|Lopac-U-116|Biomol-NT_000031|Lopac0_001207|BPBio1_001223|SCHEMBL2640137|CHEBI:93232|DTXSID50274471|BDBM50107876|AKOS040748642| Show More⌵
Canonical SMILES: CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1
Standard InChI: InChI=1S/C17H27NO2/c1-5-7-18(8-6-2)15-9-13-11-16(19-3)17(20-4)12-14(13)10-15/h11-12,15H,5-10H2,1-4H3
Standard InChI Key: UOLJKAPABHXFRE-UHFFFAOYSA-N
Molfile:
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
11.6792 -19.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6780 -20.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3924 -21.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3906 -19.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1056 -19.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1104 -20.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8974 -21.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3791 -20.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8896 -19.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2036 -20.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6200 -21.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6116 -19.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4361 -19.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4445 -21.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8610 -21.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8442 -18.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9651 -19.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9649 -18.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9637 -21.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2500 -20.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0
8 10 1 0
5 6 1 0
10 11 1 0
10 12 1 0
2 3 1 0
12 13 1 0
3 6 2 0
11 14 1 0
1 2 2 0
14 15 1 0
5 4 2 0
13 16 1 0
6 7 1 0
1 17 1 0
7 8 1 0
17 18 1 0
8 9 1 0
2 19 1 0
9 5 1 0
19 20 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 277.41Molecular Weight (Monoisotopic): 277.2042AlogP: 3.29#Rotatable Bonds: 7Polar Surface Area: 21.70Molecular Species: BASEHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 10.38CX LogP: 3.75CX LogD: 0.88Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.76Np Likeness Score: -0.34
References 1. Jagoe CT, Kreifels SE, Li J. (1997) Covalent binding of catechols to src family SH2 domains, 7 (2): [10.1016/S0960-894X(96)00589-6 ] 2. Haadsma-Svensson SR, Cleek KA, Dinh DM, Duncan JN, Haber CL, Huff RM, Lajiness ME, Nichols NF, Smith MW, Svensson KA, Zaya MJ, Carlsson A, Lin CH.. (2001) Dopamine D(3) receptor antagonists. 1. Synthesis and structure-activity relationships of 5,6-dimethoxy-N-alkyl- and N-alkylaryl-substituted 2-aminoindans., 44 (26): [PMID:11741489 ] [10.1021/jm010145w ] 3. PubChem BioAssay data set, 4. PubChem BioAssay data set, 5. PubChem BioAssay data set, 6. PubChem BioAssay data set, 7. PubChem BioAssay data set, 8. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148 ]