8016-8941 Screening compound: 2-amino-1-(2-chloro-3-pyridyl)-7,7-dimethyl-4-[4-(morpholinomethyl)-2-thienyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

8016-8941 Screening compound: 2-amino-1-(2-chloro-3-pyridyl)-7,7-dimethyl-4-[4-(morpholinomethyl)-2-thienyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
8016-8941 Screening compound: 2-amino-1-(2-chloro-3-pyridyl)-7,7-dimethyl-4-[4-(morpholinomethyl)-2-thienyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-8941
2-amino-1-(2-chloro-3-pyridyl)-7,7-dimethyl-4-[4-(morpholinomethyl)-2-thienyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

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

8016-8941

Molecular Formula

C26H28ClN5O2S (C26 H28 ClN5 O2 S)

Compound Name

2-amino-1-(2-chloro-3-pyridyl)-7,7-dimethyl-4-[4-(morpholinomethyl)-2-thienyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

IUPAC name

2-amino-1-(2-chloropyridin-3-yl)-77-dimethyl-4-{4-[(morpholin-4-yl)methyl]thiophen-2-yl}-5-oxo-145678-hexahydroquinoline-3-carbonitrile

SMILES

CC(C)(C1)CC(N(c2cccnc2Cl)C(N)=C(C2c3cc(CN4CCOCC4)cs3)C#N)=C2C1=O

InChI

InChI=1S/C26H28ClN5O2S/c1-26(2)11-19-23(20(33)12-26)22(21-10-16(15-35-21)14-31-6-8-34-9-7-31)17(13-28)25(29)32(19)18-4-3-5-30-24(18)27/h3-5,10,15,22H,6-9,11-12,14,29H2,1-2H3/t22-/m1/s1

InChI Key

LWYBXFKSTCIRCR-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD05860075

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.06

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.500

Distribution Coefficient, logD

1.606

Water Solubility, LogSw

-3.03

Polar Surface Area

74.421

Acid Dissociation Constant (pKa)

14.47

Base Dissociation Constant (pKb)

8.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.31

8016-8941 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-8941 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8016-8941 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-8941
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-8941
  • 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 8016-8941 available by request