F036-1797 Screening compound: N-[(E)-N'-(3-chloro-4-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2H-1,3-benzodioxole-5-carboxamide

F036-1797 Screening compound: N-[(E)-N'-(3-chloro-4-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2H-1,3-benzodioxole-5-carboxamide
F036-1797 Screening compound: N-[(E)-N'-(3-chloro-4-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2H-1,3-benzodioxole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound F036-1797
N-[(E)-N'-(3-chloro-4-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2H-1,3-benzodioxole-5-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

F036-1797

Molecular Formula

C26H23ClN4O4 (C26 H23 ClN4 O4)

Compound Name

N-[(E)-N'-(3-chloro-4-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2H-1,3-benzodioxole-5-carboxamide

IUPAC name

N-[(E)-N'-(3-chloro-4-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-2H-13-benzodioxole-5-carboxamide

SMILES

COc(ccc(/N=C(\NCCc1c[nH]c2c1cccc2)/NC(c(cc1)cc2c1OCO2)=O)c1)c1Cl

InChI

InChI=1S/C26H23ClN4O4/c1-33-22-9-7-18(13-20(22)27)30-26(28-11-10-17-14-29-21-5-3-2-4-19(17)21)31-25(32)16-6-8-23-24(12-16)35-15-34-23/h2-9,12-14,29H,10-11,15H2,1H3,(H2,28,30,31,32)

InChI Key

WYNOTQALAIIENT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14937820

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.95

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.906

Distribution Coefficient, logD

4.788

Water Solubility, LogSw

-5.15

Polar Surface Area

76.310

Acid Dissociation Constant (pKa)

10.25

Base Dissociation Constant (pKb)

6.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

F036-1797 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with F036-1797 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F036-1797?
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What is the minimum amount of F036-1797 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F036-1797
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F036-1797
  • 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 F036-1797 available by request