D434-0929 Screening compound: 5-{[(4-methylphenyl)methyl]amino}-2-[4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)phenyl]-1,3-oxazole-4-carbonitrile

D434-0929 Screening compound: 5-{[(4-methylphenyl)methyl]amino}-2-[4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)phenyl]-1,3-oxazole-4-carbonitrile
D434-0929 Screening compound: 5-{[(4-methylphenyl)methyl]amino}-2-[4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)phenyl]-1,3-oxazole-4-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound D434-0929
5-{[(4-methylphenyl)methyl]amino}-2-[4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)phenyl]-1,3-oxazole-4-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

D434-0929

Molecular Formula

C27H24N4O3S (C27 H24 N4 O3 S)

Compound Name

5-{[(4-methylphenyl)methyl]amino}-2-[4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)phenyl]-1,3-oxazole-4-carbonitrile

IUPAC name

5-{[(4-methylphenyl)methyl]amino}-2-[4-(1234-tetrahydroisoquinoline-2-sulfonyl)phenyl]-13-oxazole-4-carbonitrile

SMILES

Cc1ccc(CNc2c(C#N)nc(-c(cc3)ccc3S(N(CC3)Cc4c3cccc4)(=O)=O)o2)cc1

InChI

InChI=1S/C27H24N4O3S/c1-19-6-8-20(9-7-19)17-29-27-25(16-28)30-26(34-27)22-10-12-24(13-11-22)35(32,33)31-15-14-21-4-2-3-5-23(21)18-31/h2-13,29H,14-15,17-18H2,1H3

InChI Key

AGTJMELCTOVEDS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09762502

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.58

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.912

Distribution Coefficient, logD

4.912

Water Solubility, LogSw

-4.55

Polar Surface Area

77.650

Acid Dissociation Constant (pKa)

15.33

Base Dissociation Constant (pKb)

-5.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

D434-0929 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 D434-0929 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D434-0929?
Check Price and Availability of D434-0929, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D434-0929 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D434-0929
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D434-0929
  • 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 D434-0929 available by request