WARNING: This product is for research use only, not for human or veterinary use.
MedKoo CAT#: 555263
CAS#: 2231079-74-4 (free base)
Description: NCT-505 is an Orally Bioavailable aldehyde Dehydrogenase 1A1 (ALDH1A1) Inhibitor with Potent Cellular Activity (IC50 = 7 nM). NCT-505 demonstrated target engagement in a cellular thermal shift assay (CETSA), inhibited the formation of 3D spheroid cultures of OV-90 cancer cells, and potentiated the cytotoxicity of paclitaxel in SKOV-3-TR, a paclitaxel resistant ovarian cancer cell line. NCT-505 also exhibit high specificity over other ALDH isozymes and unrelated dehydrogenases.
MedKoo Cat#: 555263
Name: NCT-505
CAS#: 2231079-74-4 (free base)
Chemical Formula: C27H28FN5O3S
Exact Mass: 521.1897
Molecular Weight: 521.6114
Elemental Analysis: C, 62.17; H, 5.41; F, 3.64; N, 13.43; O, 9.20; S, 6.15
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Related CAS #: 2231079-74-4 (free base) 2231079-75-5 (TFA)
Synonym: NCT-505; NCT 505; NCT505;
IUPAC/Chemical Name: 1-(6-Fluoro-3-(4-(methylsulfonyl)piperazine-1-carbonyl)-quinolin-4-yl)-4-phenylpiperidine-4-carbonitrile
InChi Key: XMNLWOQHMQRHDV-UHFFFAOYSA-N
InChi Code: 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
SMILES Code: N#CC1(C2=CC=CC=C2)CCN(C3=C(C(N4CCN(S(=O)(C)=O)CC4)=O)C=NC5=CC=C(F)C=C35)CC1
Appearance: Solid powder
Purity: >98% (or refer to the Certificate of Analysis)
Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility: Soluble in DMSO
Shelf Life: >2 years if stored properly
Drug Formulation: This drug may be formulated in DMSO
Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code: 2934.99.9001
The following data is based on the product molecular weight 521.6114 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.
| Concentration / Solvent Volume / Mass | 1 mg | 5 mg | 10 mg |
|---|---|---|---|
| 1 mM | 1.15 mL | 5.76 mL | 11.51 mL |
| 5 mM | 0.23 mL | 1.15 mL | 2.3 mL |
| 10 mM | 0.12 mL | 0.58 mL | 1.15 mL |
| 50 mM | 0.02 mL | 0.12 mL | 0.23 mL |
Discovery of Orally Bioavailable, Quinoline-Based Aldehyde Dehydrogenase 1A1 (ALDH1A1) Inhibitors with Potent Cellular Activity
Shyh-Ming Yang, Natalia J. Martinez, Adam Yasgar, Carina Danchik, Catrine Johansson, Yuhong Wang, Bolormaa Baljinnyam, Amy Q. Wang, Xin Xu, Pranav Shah, Dorian Cheff, Xinran S. Wang, Jacob Roth, Madhu Lal-Nag, James E. Dunford, Udo Oppermann, Vasilis Vasiliou, Anton Simeonov, Ajit Jadhav, and David J. Maloney
Publication Date (Web): May 16, 2018 (Article)
DOI: 10.1021/acs.jmedchem.8b00270
Aldehyde dehydrogenases (ALDHs) are responsible for the metabolism of aldehydes (exogenous and endogenous) and possess vital physiological and toxicological functions in areas such as CNS, inflammation, metabolic disorders, and cancers. Overexpression of certain ALDHs (e.g., ALDH1A1) is an important biomarker in cancers and cancer stem cells (CSCs) indicating the potential need for the identification and development of small molecule ALDH inhibitors.
