4286-0249 Screening compound: 2-(dimethylamino)-5-methyl-1-(4-nitrophenyl)-4-(2-oxocyclohexyl)-1H,4H,5H-pyrido[3,2-b]indole-3-carbonitrile

4286-0249 Screening compound: 2-(dimethylamino)-5-methyl-1-(4-nitrophenyl)-4-(2-oxocyclohexyl)-1H,4H,5H-pyrido[3,2-b]indole-3-carbonitrile
4286-0249 Screening compound: 2-(dimethylamino)-5-methyl-1-(4-nitrophenyl)-4-(2-oxocyclohexyl)-1H,4H,5H-pyrido[3,2-b]indole-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4286-0249
2-(dimethylamino)-5-methyl-1-(4-nitrophenyl)-4-(2-oxocyclohexyl)-1H,4H,5H-pyrido[3,2-b]indole-3-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

4286-0249

Molecular Formula

C27H27N5O3 (C27 H27 N5 O3)

Compound Name

2-(dimethylamino)-5-methyl-1-(4-nitrophenyl)-4-(2-oxocyclohexyl)-1H,4H,5H-pyrido[3,2-b]indole-3-carbonitrile

IUPAC name

2-(dimethylamino)-5-methyl-1-(4-nitrophenyl)-4-(2-oxocyclohexyl)-1H4H5H-pyrido[32-b]indole-3-carbonitrile

SMILES

CN(C)C(N(c1c(C2C(CCCC3)C3=O)n(C)c3c1cccc3)c(cc1)ccc1[N+]([O-])=O)=C2C#N

InChI

InChI=1S/C27H27N5O3/c1-29(2)27-21(16-28)24(20-9-5-7-11-23(20)33)26-25(19-8-4-6-10-22(19)30(26)3)31(27)17-12-14-18(15-13-17)32(34)35/h4,6,8,10,12-15,20,24H,5,7,9,11H2,1-3H3

InChI Key

KVEPXIHNJAIJLF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01241825

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.537

Distribution Coefficient, logD

4.537

Water Solubility, LogSw

-4.47

Polar Surface Area

71.424

Acid Dissociation Constant (pKa)

18.88

Base Dissociation Constant (pKb)

-2.43

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.30

4286-0249 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 4286-0249 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4286-0249?
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What is the minimum amount of 4286-0249 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4286-0249
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4286-0249
  • 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 4286-0249 available by request