E912-0312 Screening compound: 5-({5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)-2-methoxy-N-[(oxolan-2-yl)methyl]benzene-1-sulfonamide

E912-0312 Screening compound: 5-({5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)-2-methoxy-N-[(oxolan-2-yl)methyl]benzene-1-sulfonamide
E912-0312 Screening compound: 5-({5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)-2-methoxy-N-[(oxolan-2-yl)methyl]benzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E912-0312
5-({5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)-2-methoxy-N-[(oxolan-2-yl)methyl]benzene-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

E912-0312

Molecular Formula

C20H21N3O6S (C20 H21 N3 O6 S)

Compound Name

5-({5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)-2-methoxy-N-[(oxolan-2-yl)methyl]benzene-1-sulfonamide

IUPAC name

5-({57-dioxo-5H6H7H-pyrrolo[34-b]pyridin-6-yl}methyl)-2-methoxy-N-[(oxolan-2-yl)methyl]benzene-1-sulfonamide

SMILES

COc(ccc(CN(C(c1c2nccc1)=O)C2=O)c1)c1S(NCC1OCCC1)(=O)=O

InChI

InChI=1S/C20H21N3O6S/c1-28-16-7-6-13(10-17(16)30(26,27)22-11-14-4-3-9-29-14)12-23-19(24)15-5-2-8-21-18(15)20(23)25/h2,5-8,10,14,22H,3-4,9,11-12H2,1H3/t14-/m1/s1

InChI Key

YAFXVPBAXFJSMQ-CQSZACIVSA-N

MDL Number (MFCD)

MFCD14927367

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.47

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.389

Distribution Coefficient, logD

0.389

Water Solubility, LogSw

-2.49

Polar Surface Area

97.443

Acid Dissociation Constant (pKa)

11.63

Base Dissociation Constant (pKb)

-5.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

E912-0312 in Drug Discovery

Included in Screening Libraries

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

Cysteine Proteases Inhibitors Library (7839 compounds)

Neuropeptide S Library (2850 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
  • Digestive system
  • Nervous system
Targets:
  • Proteases
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E912-0312 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E912-0312?
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What is the minimum amount of E912-0312 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E912-0312
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E912-0312
  • 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 E912-0312 available by request