The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
2-(2-ethyl-4-(4-methoxyphenyl)-2-methyltetrahydro-2H-pyran-4-yl)ethanamine ID: ALA521787
PubChem CID: 3132828
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 Canonical SMILES: CCC1(C)CC(CCN)(c2ccc(OC)cc2)CCO1
Standard InChI: InChI=1S/C17H27NO2/c1-4-16(2)13-17(9-11-18,10-12-20-16)14-5-7-15(19-3)8-6-14/h5-8H,4,9-13,18H2,1-3H3
Standard InChI Key: JSZSRSVBYOBTJA-UHFFFAOYSA-N
Molfile:
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
-4.4189 -0.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8377 -0.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4298 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6015 -1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1827 -0.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5922 -0.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2331 -1.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2253 -2.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8137 -2.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7755 -1.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4732 -0.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7542 -0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0452 -0.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0547 0.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7792 0.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4852 0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9511 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5390 -2.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3464 0.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3731 0.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5 10 1 0
3 4 1 0
5 11 1 0
4 5 1 0
11 12 2 0
5 6 1 0
12 13 1 0
13 14 2 0
3 7 1 0
14 15 1 0
1 2 1 0
15 16 2 0
16 11 1 0
3 8 1 0
10 17 1 0
1 6 1 0
17 18 1 0
8 9 1 0
14 19 1 0
2 3 1 0
19 20 1 0
M END 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
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: 277.41Molecular Weight (Monoisotopic): 277.2042AlogP: 3.26#Rotatable Bonds: 5Polar Surface Area: 44.48Molecular Species: BASEHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 10.03CX LogP: 2.66CX LogD: 0.17Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.90Np Likeness Score: 0.38
References 1. Podust LM, von Kries JP, Eddine AN, Kim Y, Yermalitskaya LV, Kuehne R, Ouellet H, Warrier T, Alteköster M, Lee JS, Rademann J, Oschkinat H, Kaufmann SH, Waterman MR.. (2007) Small-molecule scaffolds for CYP51 inhibitors identified by high-throughput screening and defined by X-ray crystallography., 51 (11): [PMID:17846131 ] [10.1128/aac.00311-07 ]