8009-5083 Screening compound: 2-[(3,5-dibromo-2-pyridyl)amino]-2-oxoethyl 2-(benzoylamino)-4-methylpentanoate

8009-5083 Screening compound: 2-[(3,5-dibromo-2-pyridyl)amino]-2-oxoethyl 2-(benzoylamino)-4-methylpentanoate
8009-5083 Screening compound: 2-[(3,5-dibromo-2-pyridyl)amino]-2-oxoethyl 2-(benzoylamino)-4-methylpentanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-5083
2-[(3,5-dibromo-2-pyridyl)amino]-2-oxoethyl 2-(benzoylamino)-4-methylpentanoate

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)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8009-5083

Molecular Formula

C20H21Br2N3O4 (C20 H21 Br2 N3 O4)

Compound Name

2-[(3,5-dibromo-2-pyridyl)amino]-2-oxoethyl 2-(benzoylamino)-4-methylpentanoate

IUPAC name

[(35-dibromopyridin-2-yl)carbamoyl]methyl 4-methyl-2-(phenylformamido)pentanoate

SMILES

CC(C)CC(C(OCC(Nc(ncc(Br)c1)c1Br)=O)=O)NC(c1ccccc1)=O

InChI

InChI=1S/C20H21Br2N3O4/c1-12(2)8-16(24-19(27)13-6-4-3-5-7-13)20(28)29-11-17(26)25-18-15(22)9-14(21)10-23-18/h3-7,9-10,12,16H,8,11H2,1-2H3,(H,24,27)(H,23,25,26)/t16-/m0/s1

InChI Key

CRQKPONDGNFRIG-INIZCTEOSA-N

MDL Number (MFCD)

MFCD01821675

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

527.21

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.985

Distribution Coefficient, logD

3.901

Water Solubility, LogSw

-3.98

Polar Surface Area

78.338

Acid Dissociation Constant (pKa)

8.07

Base Dissociation Constant (pKb)

-2.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

8009-5083 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8009-5083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-5083?
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What is the minimum amount of 8009-5083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-5083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-5083
  • 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 8009-5083 available by request