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NCT-505

CAT: 0931-T12196-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T12196-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2231079-74-4
Target
Dehydrogenase
Related Pathways
Metabolism
Purity
0.9993
Bioactivity
NCT-505 is a potent and selective inhibitor of aldehyde dehydrogenase (ALDH1A1, IC50 = 7 nM) and a weak inhibitor of hALDH1A2, hALDH1A3, hALDH2, hALDH3A1 with IC50 values of >57 μM, 22.8 μM, 20.1 μM, and >57 μM, respectively.
Smiles
CS(=O)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1N1CCC(CC1)(C#N)c1ccccc1
Molecular Formula
C27H28FN5O3S
Molecular Weight
521.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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

CatalogName
MBS3844122-01NCT-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
MBS3603576-01NCT-505 free base
A19669-10mM-DNCT-505 10mM * 1mL in DMSO

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