C794-0985 Screening compound: methyl 4-{[({1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)-3-thienyl]ethyl}amino)carbonyl]amino}benzoate

C794-0985 Screening compound: methyl 4-{[({1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)-3-thienyl]ethyl}amino)carbonyl]amino}benzoate
C794-0985 Screening compound: methyl 4-{[({1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)-3-thienyl]ethyl}amino)carbonyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-0985
methyl 4-{[({1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)-3-thienyl]ethyl}amino)carbonyl]amino}benzoate

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

C794-0985

Molecular Formula

C21H23N3O3S (C21 H23 N3 O3 S)

Compound Name

methyl 4-{[({1-[4,5-dimethyl-2-(1H-pyrrol-1-yl)-3-thienyl]ethyl}amino)carbonyl]amino}benzoate

IUPAC name

n/a

SMILES

CC(c1c(-n2cccc2)sc(C)c1C)NC(Nc(cc1)ccc1C(OC)=O)=O

InChI

InChI=1S/C21H23N3O3S/c1-13-15(3)28-19(24-11-5-6-12-24)18(13)14(2)22-21(26)23-17-9-7-16(8-10-17)20(25)27-4/h5-12,14H,1-4H3,(H2,22,23,26)/t14-/m0/s1

InChI Key

XCWQPOXCCBBKFU-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD14796275

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.874

Distribution Coefficient, logD

4.874

Water Solubility, LogSw

-4.53

Polar Surface Area

59.255

Acid Dissociation Constant (pKa)

12.56

Base Dissociation Constant (pKb)

-1.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.81

C794-0985 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

SH2 Library (10483 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C794-0985 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-0985?
Check Price and Availability of C794-0985, 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 C794-0985 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-0985
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-0985
  • 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 C794-0985 available by request