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(1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol hydrochloride ID: ALA3736234
PubChem CID: 127034624
Max Phase: Preclinical
Molecular Formula: C12H24ClNO3
Molecular Weight: 229.32
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCC(CC)CN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.Cl
Standard InChI: InChI=1S/C12H23NO3.ClH/c1-3-8(4-2)7-13-9-5-6-10(14)12(16)11(9)15;/h5-6,8-16H,3-4,7H2,1-2H3;1H/t9-,10+,11+,12+;/m1./s1
Standard InChI Key: OPNVAYXZDYMWLM-DNFJNHEJSA-N
Molfile:
RDKit 2D
17 16 0 0 0 0 0 0 0 0999 V2000
5.1109 2.2528 0.0000 Cl 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
-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
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6078 5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0101 6.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0139 7.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 7.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 6 1 0
4 3 1 0
5 2 2 0
6 2 1 0
7 5 1 0
3 8 1 6
7 9 1 6
4 10 1 1
6 11 1 6
7 4 1 0
9 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
14 17 1 0
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
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: 229.32Molecular Weight (Monoisotopic): 229.1678AlogP: 0.03#Rotatable Bonds: 5Polar Surface Area: 72.72Molecular Species: BASEHBA: 4HBD: 4#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.89CX Basic pKa: 8.94CX LogP: 0.47CX LogD: -1.08Aromatic Rings: ┄Heavy Atoms: 16QED Weighted: 0.50Np Likeness Score: 1.71
References 1. Kuno S, Higaki K, Takahashi A, Nanba E, Ogawa S. (2015) Potent chemical chaperone compounds for GM1-gangliosidosis: N-substituted (+)-conduramine F-4 derivatives, 6 (2): [10.1039/C4MD00270A ]