NVS-PAK1-1
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MedKoo CAT#: 561311

CAS#: 1783816-74-9

Description: NVS-PAK1-1 is a specific allosteric PAK1 inhibitor.

Chemical Structure

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NVS-PAK1-1
CAS# 1783816-74-9
Product data Instruction

Theoretical Analysis

MedKoo Cat#: 561311
Name: NVS-PAK1-1
CAS#: 1783816-74-9
Chemical Formula: C23H25ClF3N5O
Exact Mass: 479.17
Molecular Weight: 479.932
Elemental Analysis: C, 57.56; H, 5.25; Cl, 7.39; F, 11.88; N, 14.59; O, 3.33

Price and Availability

Size Price Availability Quantity
5mg USD 310 2 Weeks
10mg USD 500 2 Weeks
25mg USD 880 2 Weeks
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Synonym: NVS-PAK1-1; NVSPAK11; NVS PAK1 1;

IUPAC/Chemical Name: 3(S)-[2-Chloro-5-(2,2-difluoro-ethyl)-8-fluoro-5H-dibenzo[b,e][1,4]diazepin-11-ylamino]-pyrrolidine-1-carboxylic acid isopropylamide

InChi Key: OINGHOPGNMYCAB-INIZCTEOSA-N

InChi Code: InChI=1S/C23H25ClF3N5O/c1-13(2)28-23(33)31-8-7-16(11-31)29-22-17-9-14(24)3-5-19(17)32(12-21(26)27)20-6-4-15(25)10-18(20)30-22/h3-6,9-10,13,16,21H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,30)/t16-/m0/s1

SMILES Code: O=C(N1C[C@@H](NC2=NC3=CC(F)=CC=C3N(CC(F)F)C4=CC=C(Cl)C=C42)CC1)NC(C)C

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

More Info:

Product Data:
Product Data
Instruction:
View handling instruction
Biological target: NVS-PAK1-1 is a potent and selective allosteric PAK1 inhibitor with an IC50 of 5 nM.
In vitro activity: NVS-PAK1-1 is almost 100× more selective for PAK1 than PAK2 and demonstrated excellent PAK1 inhibition in vitro. NVS-PAK1-1 potently inhibited PAK1 autophosphorylation in MS02 cells (Fig. 4A) and reduced the proliferation of MS02 and HEI-193 cells with an IC50 of 4.7 and 6.2 μM, respectively (Fig. 4B and C). Reference: Hum Mol Genet. 2021 Aug 12;30(17):1607-1617. https://pubmed.ncbi.nlm.nih.gov/34075397/
In vivo activity: After 3 months of treatment, mice which received NVS-PAK1-1 did not exhibit a significant reduction in sensorineural hearing loss (Fig. 4G) but did have a modest, but statistically significant, reduction in average DRG volume compared with mice treated with 1-ABT alone or the vehicle control (Fig. 4H). Reference: Hum Mol Genet. 2021 Aug 12;30(17):1607-1617. https://pubmed.ncbi.nlm.nih.gov/34075397/

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMF 0.0 104.18
DMF:PBS (pH 7.2) (1:1) 0.5 1.04
DMSO 79.8 166.16
Ethanol 58.0 120.85

Preparing Stock Solutions

The following data is based on the product molecular weight 479.93 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
Formulation protocol: Hawley E, Gehlhausen J, Karchugina S, Chow HY, Araiza-Olivera D, Radu M, Smith A, Burks C, Jiang L, Li X, Bessler W, Masters A, Edwards D, Burgin C, Jones D, Yates C, Clapp DW, Chernoff J, Park SJ. PAK1 inhibition reduces tumor size and extends the lifespan of mice in a genetically engineered mouse model of Neurofibromatosis Type 2 (NF2). Hum Mol Genet. 2021 Aug 12;30(17):1607-1617. doi: 10.1093/hmg/ddab106. PMID: 34075397; PMCID: PMC8369838.
In vitro protocol: Hawley E, Gehlhausen J, Karchugina S, Chow HY, Araiza-Olivera D, Radu M, Smith A, Burks C, Jiang L, Li X, Bessler W, Masters A, Edwards D, Burgin C, Jones D, Yates C, Clapp DW, Chernoff J, Park SJ. PAK1 inhibition reduces tumor size and extends the lifespan of mice in a genetically engineered mouse model of Neurofibromatosis Type 2 (NF2). Hum Mol Genet. 2021 Aug 12;30(17):1607-1617. doi: 10.1093/hmg/ddab106. PMID: 34075397; PMCID: PMC8369838.
In vivo protocol: Hawley E, Gehlhausen J, Karchugina S, Chow HY, Araiza-Olivera D, Radu M, Smith A, Burks C, Jiang L, Li X, Bessler W, Masters A, Edwards D, Burgin C, Jones D, Yates C, Clapp DW, Chernoff J, Park SJ. PAK1 inhibition reduces tumor size and extends the lifespan of mice in a genetically engineered mouse model of Neurofibromatosis Type 2 (NF2). Hum Mol Genet. 2021 Aug 12;30(17):1607-1617. doi: 10.1093/hmg/ddab106. PMID: 34075397; PMCID: PMC8369838.

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1: Karpov AS, Amiri P, Bellamacina C, Bellance MH, Breitenstein W, Daniel D, Denay R, Fabbro D, Fernandez C, Galuba I, Guerro-Lagasse S, Gutmann S, Hinh L, Jahnke W, Klopp J, Lai A, Lindvall MK, Ma S, Mobitz H, Pecchi S, Rummel G, Shoemaker K, Trappe J, Voliva C, Cowan-Jacob SW, Marzinzik AL. Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor. ACS medicinal chemistry letters. 2015;6:776-81.