C378-0414 Screening compound: 4-(4-methylphenyl)-N,N-bis(2-methylpropyl)-1-oxo-1H-isochromene-3-carboxamide

C378-0414 Screening compound: 4-(4-methylphenyl)-N,N-bis(2-methylpropyl)-1-oxo-1H-isochromene-3-carboxamide
C378-0414 Screening compound: 4-(4-methylphenyl)-N,N-bis(2-methylpropyl)-1-oxo-1H-isochromene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C378-0414
4-(4-methylphenyl)-N,N-bis(2-methylpropyl)-1-oxo-1H-isochromene-3-carboxamide

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

C378-0414

Molecular Formula

C25H29NO3 (C25 H29 NO3)

Compound Name

4-(4-methylphenyl)-N,N-bis(2-methylpropyl)-1-oxo-1H-isochromene-3-carboxamide

IUPAC name

4-(4-methylphenyl)-NN-bis(2-methylpropyl)-1-oxo-1H-isochromene-3-carboxamide

SMILES

CC(C)CN(CC(C)C)C(C(O1)=C(c2ccc(C)cc2)c(cccc2)c2C1=O)=O

InChI

InChI=1S/C25H29NO3/c1-16(2)14-26(15-17(3)4)24(27)23-22(19-12-10-18(5)11-13-19)20-8-6-7-9-21(20)25(28)29-23/h6-13,16-17H,14-15H2,1-5H3

InChI Key

YZLSDDLOSJBGOK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14754697

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.634

Distribution Coefficient, logD

5.634

Water Solubility, LogSw

-5.60

Polar Surface Area

37.450

Acid Dissociation Constant (pKa)

25.60

Base Dissociation Constant (pKb)

1.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.00

C378-0414 in Drug Discovery

Included in Screening Libraries

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

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with C378-0414 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C378-0414?
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What is the minimum amount of C378-0414 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C378-0414
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C378-0414
  • 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 C378-0414 available by request