D052-0028 Screening compound: 3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-7-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)propanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

D052-0028 Screening compound: 3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-7-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)propanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
D052-0028 Screening compound: 3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-7-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)propanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D052-0028
3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-7-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)propanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

D052-0028

Molecular Formula

C17H19N9O6S2 (C17 H19 N9 O6 S2)

Compound Name

3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-7-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)propanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

IUPAC name

3-{[(1-methyl-1H-1234-tetrazol-5-yl)sulfanyl]methyl}-7-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)propanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES

CC(C(NC(C1SCC(CSc2nnnn2C)=C(C(O)=O)N11)C1=O)=O)n(c(C)c1)nc1[N+]([O-])=O

InChI

InChI=1S/C17H19N9O6S2/c1-7-4-10(26(31)32)20-25(7)8(2)13(27)18-11-14(28)24-12(16(29)30)9(5-33-15(11)24)6-34-17-19-21-22-23(17)3/h4,8,11,15H,5-6H2,1-3H3,(H,18,27)(H,29,30)

InChI Key

XXQHIEVIGDPRPS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04140551

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.53

Hydrogen Bond Acceptors Count

17.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

15

Partition Coefficient, logP

-1.132

Distribution Coefficient, logD

-6.394

Water Solubility, LogSw

-1.80

Polar Surface Area

156.924

Acid Dissociation Constant (pKa)

2.81

Base Dissociation Constant (pKb)

2.11

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

47.10

D052-0028 in Drug Discovery

Included in Screening Libraries

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D052-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D052-0028?
Check Price and Availability of D052-0028, 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 D052-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D052-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D052-0028
  • 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 D052-0028 available by request