NVS-PAK1-C
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MedKoo CAT#: 462325

CAS#: 2250019-95-3

Description: NVS-PAK1-C is a potent, ATP-competitive and specific allosteric PAK1 inhibitor probe.


Chemical Structure

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NVS-PAK1-C
CAS# 2250019-95-3

Theoretical Analysis

MedKoo Cat#: 462325
Name: NVS-PAK1-C
CAS#: 2250019-95-3
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 325 2 Weeks
25mg USD 950 2 Weeks
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Synonym: NVS-PAK1-C; NVS PAK1-C; NVS PAK1 C; NVS-PAK1 C

IUPAC/Chemical Name: (3S)-3-(2-Chloro-5-(2,2-difluoroethyl)-8-fluoro-5H-dibenzo[b,e][1,4]diazepin-11-ylamino)-N-isopropylpyrrolidine-1-carboxamide

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: CC(C)NC(=O)N1CCC(C1)NC2=NC3=C(C=CC(=C3)F)N(C4=C2C=C(C=C4)Cl)CC(F)F

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: >3 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:
Biological target: NVS-PAK1-C is a potent, ATP-competitive and specific allosteric PAK1 inhibitor probe with IC50 values of 5 nM and 6 nM for dephosphorylated PAK1 and phosphorylated PAK1.
In vitro activity: TBD
In vivo activity: TBD

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMF 50.0 104.18
DMSO 50.0 104.18
DMSO:PBS (pH 7.2) (1:1) 0.5 1.04
Ethanol 20.0 41.67

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: TBD
In vitro protocol: TBD
In vivo protocol: TBD

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1: Karpov AS, Amiri P, Bellamacina C, et al. Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor. ACS Med Chem Lett. 2015;6(7):776-781. Published 2015 May 22. doi:10.1021/acsmedchemlett.5b00102