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MedKoo Cat#: 126380 | Name: NBD-11021

Description:

WARNING: This product is for research use only, not for human or veterinary use.

NBD-11021 is an HIV entry inhibitor.

Chemical Structure

NBD-11021
NBD-11021
CAS#1427304-84-4

Theoretical Analysis

MedKoo Cat#: 126380

Name: NBD-11021

CAS#: 1427304-84-4

Chemical Formula: C22H25ClN4O2S

Exact Mass: 444.1387

Molecular Weight: 444.98

Elemental Analysis: C, 59.38; H, 5.66; Cl, 7.97; N, 12.59; O, 7.19; S, 7.20

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
Bulk Inquiry
Related CAS #
No Data
Synonym
NBD-11021; NBD11021; NBD 11021
IUPAC/Chemical Name
5-(4-chlorophenyl)-N-((5-(hydroxymethyl)-4-methylthiazol-2-yl)(piperidin-2-yl)methyl)-1H-pyrrole-2-carboxamide
InChi Key
FITIBROTOQOZHT-UHFFFAOYSA-N
InChi Code
InChI=1S/C22H25ClN4O2S/c1-13-19(12-28)30-22(25-13)20(17-4-2-3-11-24-17)27-21(29)18-10-9-16(26-18)14-5-7-15(23)8-6-14/h5-10,17,20,24,26,28H,2-4,11-12H2,1H3,(H,27,29)
SMILES Code
CC1=C(SC(=N1)C(C2CCCCN2)NC(=O)C3=CC=C(N3)C4=CC=C(C=C4)Cl)CO
Appearance
To be determined
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
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
To be determined
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
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 444.98 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.

Recalculate based on batch purity %
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
1: Curreli F, Kwon YD, Zhang H, Scacalossi D, Belov DS, Tikhonov AA, Andreev IA, Altieri A, Kurkin AV, Kwong PD, Debnath AK. Structure-Based Design of a Small Molecule CD4-Antagonist with Broad Spectrum Anti-HIV-1 Activity. J Med Chem. 2015 Sep 10;58(17):6909-6927. doi: 10.1021/acs.jmedchem.5b00709. Epub 2015 Aug 28. PMID: 26301736; PMCID: PMC4676410. 2: Curreli F, Ahmed S, Benedict Victor SM, Iusupov IR, Belov DS, Markov PO, Kurkin AV, Altieri A, Debnath AK. Preclinical Optimization of gp120 Entry Antagonists as anti-HIV-1 Agents with Improved Cytotoxicity and ADME Properties through Rational Design, Synthesis, and Antiviral Evaluation. J Med Chem. 2020 Feb 27;63(4):1724-1749. doi: 10.1021/acs.jmedchem.9b02149. Epub 2020 Feb 17. PMID: 32031803; PMCID: PMC7703574. 3: Curreli F, Belov DS, Ramesh RR, Patel N, Altieri A, Kurkin AV, Debnath AK. Design, synthesis and evaluation of small molecule CD4-mimics as entry inhibitors possessing broad spectrum anti-HIV-1 activity. Bioorg Med Chem. 2016 Nov 15;24(22):5988-6003. doi: 10.1016/j.bmc.2016.09.057. Epub 2016 Sep 24. PMID: 27707628; PMCID: PMC5079829. 4: Curreli F, Kwon YD, Belov DS, Ramesh RR, Kurkin AV, Altieri A, Kwong PD, Debnath AK. Synthesis, Antiviral Potency, in Vitro ADMET, and X-ray Structure of Potent CD4 Mimics as Entry Inhibitors That Target the Phe43 Cavity of HIV-1 gp120. J Med Chem. 2017 Apr 13;60(7):3124-3153. doi: 10.1021/acs.jmedchem.7b00179. Epub 2017 Mar 16. Erratum in: J Med Chem. 2017 Jun 8;60(11):4734. PMID: 28266845. 5: Curreli F, Belov DS, Kwon YD, Ramesh R, Furimsky AM, O'Loughlin K, Byrge PC, Iyer LV, Mirsalis JC, Kurkin AV, Altieri A, Debnath AK. Structure-based lead optimization to improve antiviral potency and ADMET properties of phenyl-1H-pyrrole-carboxamide entry inhibitors targeted to HIV-1 gp120. Eur J Med Chem. 2018 Jun 25;154:367-391. doi: 10.1016/j.ejmech.2018.04.062. Epub 2018 May 12. PMID: 29860061; PMCID: PMC5993640.