C795-0534 Screening compound: N~2~-(5-bromo-2-methoxybenzyl)-1,7,7-trimethyl-9-oxo-8,9-dihydro-7H-furo[3,2-f]chromene-2-carboxamide

C795-0534 Screening compound: N~2~-(5-bromo-2-methoxybenzyl)-1,7,7-trimethyl-9-oxo-8,9-dihydro-7H-furo[3,2-f]chromene-2-carboxamide
C795-0534 Screening compound: N~2~-(5-bromo-2-methoxybenzyl)-1,7,7-trimethyl-9-oxo-8,9-dihydro-7H-furo[3,2-f]chromene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C795-0534
N~2~-(5-bromo-2-methoxybenzyl)-1,7,7-trimethyl-9-oxo-8,9-dihydro-7H-furo[3,2-f]chromene-2-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

C795-0534

Molecular Formula

C23H22BrNO5 (C23 H22 BrNO5)

Compound Name

N~2~-(5-bromo-2-methoxybenzyl)-1,7,7-trimethyl-9-oxo-8,9-dihydro-7H-furo[3,2-f]chromene-2-carboxamide

IUPAC name

N-[(5-bromo-2-methoxyphenyl)methyl]-31111-trimethyl-13-oxo-510-dioxatricyclo[7.4.0.0^{26}]trideca-1(9)2(6)37-tetraene-4-carboxamide

SMILES

CC(C)(C1)Oc(ccc2c3c(C)c(C(NCc(cc(cc4)Br)c4OC)=O)o2)c3C1=O

InChI

InChI=1S/C23H22BrNO5/c1-12-19-17(7-8-18-20(19)15(26)10-23(2,3)30-18)29-21(12)22(27)25-11-13-9-14(24)5-6-16(13)28-4/h5-9H,10-11H2,1-4H3,(H,25,27)

InChI Key

RMLPCJOHGPFXPV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14796945

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.34

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.666

Distribution Coefficient, logD

4.666

Water Solubility, LogSw

-5.01

Polar Surface Area

60.389

Acid Dissociation Constant (pKa)

11.28

Base Dissociation Constant (pKb)

-1.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

C795-0534 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C795-0534 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C795-0534?
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What is the minimum amount of C795-0534 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C795-0534
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C795-0534
  • 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 C795-0534 available by request