4554-6371 Screening compound: 2-{[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl}-N-[2-chloro-5-(morpholine-4-sulfonyl)phenyl]acetamide

4554-6371 Screening compound: 2-{[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl}-N-[2-chloro-5-(morpholine-4-sulfonyl)phenyl]acetamide
4554-6371 Screening compound: 2-{[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl}-N-[2-chloro-5-(morpholine-4-sulfonyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4554-6371
2-{[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl}-N-[2-chloro-5-(morpholine-4-sulfonyl)phenyl]acetamide

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

4554-6371

Molecular Formula

C25H25ClN4O6S2 (C25 H25 ClN4 O6 S2)

Compound Name

2-{[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl}-N-[2-chloro-5-(morpholine-4-sulfonyl)phenyl]acetamide

IUPAC name

2-{[5-acetyl-3-cyano-4-(furan-2-yl)-6-methyl-14-dihydropyridin-2-yl]sulfanyl}-N-[2-chloro-5-(morpholine-4-sulfonyl)phenyl]acetamide

SMILES

CC(C(C1c2ccco2)=C(C)NC(SCC(Nc(cc(cc2)S(N3CCOCC3)(=O)=O)c2Cl)=O)=C1C#N)=O

InChI

InChI=1S/C25H25ClN4O6S2/c1-15-23(16(2)31)24(21-4-3-9-36-21)18(13-27)25(28-15)37-14-22(32)29-20-12-17(5-6-19(20)26)38(33,34)30-7-10-35-11-8-30/h3-6,9,12,24,28H,7-8,10-11,14H2,1-2H3,(H,29,32)/t24-/m1/s1

InChI Key

AWKALBFIAPUBMZ-XMMPIXPASA-N

MDL Number (MFCD)

MFCD03153933

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

577.08

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.356

Distribution Coefficient, logD

-0.024

Water Solubility, LogSw

-3.30

Polar Surface Area

111.307

Acid Dissociation Constant (pKa)

5.02

Base Dissociation Constant (pKb)

-1.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

4554-6371 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4554-6371 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4554-6371?
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What is the minimum amount of 4554-6371 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4554-6371
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4554-6371
  • 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 4554-6371 available by request