G800-0107 Screening compound: ethyl 4-({N-[(furan-2-yl)methyl]2,1,3-benzothiadiazole-4-sulfonamido}methyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

G800-0107 Screening compound: ethyl 4-({N-[(furan-2-yl)methyl]2,1,3-benzothiadiazole-4-sulfonamido}methyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
G800-0107 Screening compound: ethyl 4-({N-[(furan-2-yl)methyl]2,1,3-benzothiadiazole-4-sulfonamido}methyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound G800-0107
ethyl 4-({N-[(furan-2-yl)methyl]2,1,3-benzothiadiazole-4-sulfonamido}methyl)-3,5-dimethyl-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

G800-0107

Molecular Formula

C21H22N4O5S2 (C21 H22 N4 O5 S2)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c1c(C)c(CN(Cc2ccco2)S(c2cccc3nsnc23)(=O)=O)c(C)[nH]1)=O

InChI

InChI=1S/C21H22N4O5S2/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/h5-10,22H,4,11-12H2,1-3H3

InChI Key

YLVPVWPDGMWRHT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27160679

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.56

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

3.974

Distribution Coefficient, logD

3.974

Water Solubility, LogSw

-3.98

Polar Surface Area

91.779

Acid Dissociation Constant (pKa)

16.11

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

G800-0107 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with G800-0107 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G800-0107?
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What is the minimum amount of G800-0107 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G800-0107
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G800-0107
  • 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 G800-0107 available by request