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NCT-505

CAT: 0013-GTR19176572-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19176572-01Size:1 mg
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Description
NCT-505
CAS Number
2231079-74-4
Product Name Alternative
Aldehyde Dehydrogenase (ALDH), ALDH1A3, ALDH2, ALDH3A1, ALDH1A1, ALDH1A2, hALDH1A2, hALDH1A3, hALDH2, hALDH3A1, Inhibitor, inhibit, NCT505, NCT-505, NCT 505
Field of Research
Metabolism Research
Purity
90.00% (May vary between batches)
Solubility
10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (3.83 mM) ; DMSO:55 mg/mL (105.44 mM)
Smiles
CS (=O) (=O) N1CCN (CC1) C (=O) c1cnc2ccc (F) cc2c1N1CCC (CC1) (C#N) c1ccccc1
Molecular Formula
C27H28FN5O3S
Molecular Weight
521.61
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-(6-Fluoro-3-(4-(methylsulfonyl)piperazine-1-carbonyl)quinolin-4-yl)-4-phenylpiperidine-4-carbonitrile
CAS Number2231079-74-4
PubChem CID134821685
IUPAC Name1-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-phenylpiperidine-4-carbonitrile
Molecular FormulaC27H28FN5O3S
Molecular Weight521.6
XLogP2.6
Topological Polar Surface Area106
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity972
SMILES
CS(=O)(=O)N1CCN(CC1)C(=O)C2=CN=C3C=CC(=CC3=C2N4CCC(CC4)(C#N)C5=CC=CC=C5)F
InChI
InChI=1S/C27H28FN5O3S/c1-37(35,36)33-15-13-32(14-16-33)26(34)23-18-30-24-8-7-21(28)17-22(24)25(23)31-11-9-27(19-29,10-12-31)20-5-3-2-4-6-20/h2-8,17-18H,9-16H2,1H3
InChIKey
XMNLWOQHMQRHDV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(6-Fluoro-3-(4-(methylsulfonyl)piperazine-1-carbonyl)quinolin-4-yl)-4-phenylpiperidine-4-carbonitrile
CAS: 2231079-74-4
CID: 134821685
Formula: C27H28FN5O3S
MW: 521.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.6
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass521.18968911
Monoisotopic Mass521.18968911
Topological Polar Surface Area106 Ų
Heavy Atom Count37
Formal Charge0
Complexity972
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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T12196-01NCT-505
A19669-10NCT-505 10mg
A19669-1NCT-505 1mg
A19669-200NCT-505 200mg
A19669-100NCT-505 100mg
A19669-25NCT-505 25mg
A19669-5NCT-505 5mg
A19669-50NCT-505 50mg
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