8017-5675 Screening compound: 3,5-dimethyl-4-{[(1Z)-6-methyl-3-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]-1H,3H-furo[3,4-c]pyridin-1-ylidene]methyl}-1H-pyrrole-2-carbonitrile

8017-5675 Screening compound: 3,5-dimethyl-4-{[(1Z)-6-methyl-3-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]-1H,3H-furo[3,4-c]pyridin-1-ylidene]methyl}-1H-pyrrole-2-carbonitrile
8017-5675 Screening compound: 3,5-dimethyl-4-{[(1Z)-6-methyl-3-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]-1H,3H-furo[3,4-c]pyridin-1-ylidene]methyl}-1H-pyrrole-2-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5675
3,5-dimethyl-4-{[(1Z)-6-methyl-3-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]-1H,3H-furo[3,4-c]pyridin-1-ylidene]methyl}-1H-pyrrole-2-carbonitrile

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

8017-5675

Molecular Formula

C24H19N3O3S (C24 H19 N3 O3 S)

Compound Name

3,5-dimethyl-4-{[(1Z)-6-methyl-3-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]-1H,3H-furo[3,4-c]pyridin-1-ylidene]methyl}-1H-pyrrole-2-carbonitrile

IUPAC name

35-dimethyl-4-{[(1Z)-6-methyl-3-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]-1H3H-furo[34-c]pyridin-1-ylidene]methyl}-1H-pyrrole-2-carbonitrile

SMILES

Cc1c(C#N)[nH]c(C)c1/C=C(/c1c2c(SCC(c3ccccc3)=O)nc(C)c1)\OC2=O

InChI

InChI=1S/C24H19N3O3S/c1-13-9-18-21(10-17-14(2)19(11-25)27-15(17)3)30-24(29)22(18)23(26-13)31-12-20(28)16-7-5-4-6-8-16/h4-10,27H,12H2,1-3H3

InChI Key

DKPVJPAJLUIXJQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06017995

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.000

Distribution Coefficient, logD

4.000

Water Solubility, LogSw

-4.33

Polar Surface Area

72.115

Acid Dissociation Constant (pKa)

13.60

Base Dissociation Constant (pKb)

-4.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

8017-5675 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8017-5675 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-5675?
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What is the minimum amount of 8017-5675 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5675
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5675
  • 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 8017-5675 available by request