D086-0328 Screening compound: 3-[5-amino-4-(1H-1,3-benzodiazol-2-yl)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]-N,N-diethyl-4-methoxybenzene-1-sulfonamide

D086-0328 Screening compound: 3-[5-amino-4-(1H-1,3-benzodiazol-2-yl)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]-N,N-diethyl-4-methoxybenzene-1-sulfonamide
D086-0328 Screening compound: 3-[5-amino-4-(1H-1,3-benzodiazol-2-yl)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]-N,N-diethyl-4-methoxybenzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D086-0328
3-[5-amino-4-(1H-1,3-benzodiazol-2-yl)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]-N,N-diethyl-4-methoxybenzene-1-sulfonamide

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

D086-0328

Molecular Formula

C22H25N5O4S (C22 H25 N5 O4 S)

Compound Name

3-[5-amino-4-(1H-1,3-benzodiazol-2-yl)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]-N,N-diethyl-4-methoxybenzene-1-sulfonamide

IUPAC name

3-[5-amino-4-(1H-13-benzodiazol-2-yl)-3-oxo-23-dihydro-1H-pyrrol-1-yl]-NN-diethyl-4-methoxybenzene-1-sulfonamide

SMILES

CCN(CC)S(c(cc1)cc(N(CC2=O)C(N)=C2c2nc(cccc3)c3[nH]2)c1OC)(=O)=O

InChI

InChI=1S/C22H25N5O4S/c1-4-26(5-2)32(29,30)14-10-11-19(31-3)17(12-14)27-13-18(28)20(21(27)23)22-24-15-8-6-7-9-16(15)25-22/h6-12H,4-5,13,23H2,1-3H3,(H,24,25)

InChI Key

COBYIONQKKSQJM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05261205

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.506

Distribution Coefficient, logD

2.506

Water Solubility, LogSw

-3.01

Polar Surface Area

94.416

Acid Dissociation Constant (pKa)

11.74

Base Dissociation Constant (pKb)

-1.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

D086-0328 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 D086-0328 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D086-0328?
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What is the minimum amount of D086-0328 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D086-0328
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D086-0328
  • 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 D086-0328 available by request