K622-0047 Screening compound: N~1~-(3-chlorobenzyl)-3-({[(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methyl]sulfonyl}amino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide

Chemical Structure Depiction of ChemDiv screening compound K622-0047
N~1~-(3-chlorobenzyl)-3-({[(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methyl]sulfonyl}amino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide

Available from 1 mg

Formats:

Glass Vials (4ml Glass Vials VWR #97047-678)
96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K622-0047

Molecular Formula

C₃₅H₃₉ClN₄O₅S (C35 H39 ClN4 O5 S)

Compound Name

N~1~-(3-chlorobenzyl)-3-({[(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methyl]sulfonyl}amino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide

IUPAC name

N-[(3-chlorophenyl)methyl]-3-({77-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonamido)-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}benzamide

SMILES

CC(C)(C(CC1)C2)C1(CS(Nc(cc(cc1)C(NCc3cccc(Cl)c3)=O)c1N(CC(C1)CN34)CC1C4=CC=CC3=O)(=O)=O)C2=O

InChI

InChI=1S/C35H39ClN4O5S/c1-34(2)26-11-12-35(34,31(41)16-26)21-46(44,45)38-28-15-24(33(43)37-17-22-5-3-6-27(36)14-22)9-10-30(28)39-18-23-13-25(20-39)29-7-4-8-32(42)40(29)19-23/h3-10,14-15,23,25-26,38H,11-13,16-21H2,1-2H3,(H,37,43)

InChI Key

UVQTVFBMUXNXOE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02656866

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

663.24

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

5.896

Distribution Coefficient, logD

3.472

Water Solubility, LogSw

-6.01

Polar Surface Area

99.174

Acid Dissociation Constant (pK_a)

4.98

Base Dissociation Constant (pK_b)

2.00

Number of Chiral Centers

4.00

Percent sp³ carbon bonding

45.70

K622-0047 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CORONAVIRUS Library (20774 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Antiviral
Infections
Immune system
Antiviral
Infections
Immune system
Cancer
Nervous system
Male
Female
Hemic and lymphatic
Skin
Endocrine

Mechanism of action:

PPI modulators
PPI modulators

Structure:

Cyclic compounds
Cyclic compounds

Targets:

Phosphatases

References: we are preparing a list of scientific research reports with K622-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K622-0047?
Check Price and Availability of K622-0047, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.

What is the minimum amount of K622-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for K622-0047
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for K622-0047

0.5–50 mg of dry powder sample in single glass vials, custom vials
DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of K622-0047 available by request