G800-0314 Screening compound: ethyl 3,5-dimethyl-4-({N-[(oxolan-2-yl)methyl]2,1,3-benzothiadiazole-4-sulfonamido}methyl)-1H-pyrrole-2-carboxylate

G800-0314 Screening compound: ethyl 3,5-dimethyl-4-({N-[(oxolan-2-yl)methyl]2,1,3-benzothiadiazole-4-sulfonamido}methyl)-1H-pyrrole-2-carboxylate
G800-0314 Screening compound: ethyl 3,5-dimethyl-4-({N-[(oxolan-2-yl)methyl]2,1,3-benzothiadiazole-4-sulfonamido}methyl)-1H-pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound G800-0314
ethyl 3,5-dimethyl-4-({N-[(oxolan-2-yl)methyl]2,1,3-benzothiadiazole-4-sulfonamido}methyl)-1H-pyrrole-2-carboxylate

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

G800-0314

Molecular Formula

C21H26N4O5S2 (C21 H26 N4 O5 S2)

Compound Name

ethyl 3,5-dimethyl-4-({N-[(oxolan-2-yl)methyl]2,1,3-benzothiadiazole-4-sulfonamido}methyl)-1H-pyrrole-2-carboxylate

IUPAC name

ethyl 35-dimethyl-4-({N-[(oxolan-2-yl)methyl]213-benzothiadiazole-4-sulfonamido}methyl)-1H-pyrrole-2-carboxylate

SMILES

CCOC(c1c(C)c(CN(CC2OCCC2)S(c2cccc3nsnc23)(=O)=O)c(C)[nH]1)=O

InChI

InChI=1S/C21H26N4O5S2/c1-4-29-21(26)19-13(2)16(14(3)22-19)12-25(11-15-7-6-10-30-15)32(27,28)18-9-5-8-17-20(18)24-31-23-17/h5,8-9,15,22H,4,6-7,10-12H2,1-3H3/t15-/m1/s1

InChI Key

GSHXMQHWGFYWTI-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD15037026

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.59

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.163

Distribution Coefficient, logD

3.163

Water Solubility, LogSw

-3.28

Polar Surface Area

92.684

Acid Dissociation Constant (pKa)

16.11

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.60

G800-0314 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with G800-0314 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G800-0314?
Check Price and Availability of G800-0314, 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 G800-0314 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G800-0314
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G800-0314
  • 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 G800-0314 available by request