C614-1080 Screening compound: 2-{3-[1-(5-chloro-2-methoxybenzenesulfonyl)-1,2,3,6-tetrahydropyridin-4-yl]-2-methyl-1H-indol-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one

C614-1080 Screening compound: 2-{3-[1-(5-chloro-2-methoxybenzenesulfonyl)-1,2,3,6-tetrahydropyridin-4-yl]-2-methyl-1H-indol-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one
C614-1080 Screening compound: 2-{3-[1-(5-chloro-2-methoxybenzenesulfonyl)-1,2,3,6-tetrahydropyridin-4-yl]-2-methyl-1H-indol-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C614-1080
2-{3-[1-(5-chloro-2-methoxybenzenesulfonyl)-1,2,3,6-tetrahydropyridin-4-yl]-2-methyl-1H-indol-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one

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

C614-1080

Molecular Formula

C27H30ClN3O4S (C27 H30 ClN3 O4 S)

Compound Name

2-{3-[1-(5-chloro-2-methoxybenzenesulfonyl)-1,2,3,6-tetrahydropyridin-4-yl]-2-methyl-1H-indol-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one

IUPAC name

2-{3-[1-(5-chloro-2-methoxybenzenesulfonyl)-1236-tetrahydropyridin-4-yl]-2-methyl-1H-indol-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one

SMILES

Cc(n(CC(N1CCCC1)=O)c1c2cccc1)c2C(CC1)=CCN1S(c(cc(cc1)Cl)c1OC)(=O)=O

InChI

InChI=1S/C27H30ClN3O4S/c1-19-27(22-7-3-4-8-23(22)31(19)18-26(32)29-13-5-6-14-29)20-11-15-30(16-12-20)36(33,34)25-17-21(28)9-10-24(25)35-2/h3-4,7-11,17H,5-6,12-16,18H2,1-2H3

InChI Key

PUNHFSVXBQKJQR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14776440

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

528.07

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.589

Distribution Coefficient, logD

4.589

Water Solubility, LogSw

-4.93

Polar Surface Area

57.267

Acid Dissociation Constant (pKa)

22.73

Base Dissociation Constant (pKb)

-0.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.00

C614-1080 in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C614-1080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C614-1080?
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What is the minimum amount of C614-1080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C614-1080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C614-1080
  • 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 C614-1080 available by request