Y031-0581 Screening compound: N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-3,3-dimethylbutanamide

Y031-0581 Screening compound: N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-3,3-dimethylbutanamide
Y031-0581 Screening compound: N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-3,3-dimethylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y031-0581
N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-3,3-dimethylbutanamide

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

Y031-0581

Molecular Formula

C21H22Cl2N2O (C21 H22 Cl2 N2 O)

Compound Name

N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-3,3-dimethylbutanamide

IUPAC name

N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-33-dimethylbutanamide

SMILES

CC(C)(C)CC(Nc1cc(Cl)c(C(c(cc2)ccc2Cl)C#N)cc1C)=O

InChI

InChI=1S/C21H22Cl2N2O/c1-13-9-16(17(12-24)14-5-7-15(22)8-6-14)18(23)10-19(13)25-20(26)11-21(2,3)4/h5-10,17H,11H2,1-4H3,(H,25,26)/t17-/m0/s1

InChI Key

POBGAEZFYPKFMI-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD05996893

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.32

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.874

Distribution Coefficient, logD

5.873

Water Solubility, LogSw

-6.21

Polar Surface Area

39.475

Acid Dissociation Constant (pKa)

10.15

Base Dissociation Constant (pKb)

-0.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

Y031-0581 in Drug Discovery

Included in Screening Libraries

DGK Inhibitors Library (10558 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 Y031-0581 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y031-0581?
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What is the minimum amount of Y031-0581 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y031-0581
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y031-0581
  • 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 Y031-0581 available by request