C883-0459 Screening compound: methyl 3-[3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-amido]thiophene-2-carboxylate

C883-0459 Screening compound: methyl 3-[3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-amido]thiophene-2-carboxylate
C883-0459 Screening compound: methyl 3-[3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-amido]thiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C883-0459
methyl 3-[3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-amido]thiophene-2-carboxylate

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

C883-0459

Molecular Formula

C21H18N4O3S (C21 H18 N4 O3 S)

Compound Name

methyl 3-[3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-amido]thiophene-2-carboxylate

IUPAC name

methyl 3-[3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-amido]thiophene-2-carboxylate

SMILES

Cc(c(C(Nc1c(C(OC)=O)scc1)=O)c1-n2cccc2)nn1-c1ccccc1

InChI

InChI=1S/C21H18N4O3S/c1-14-17(19(26)22-16-10-13-29-18(16)21(27)28-2)20(24-11-6-7-12-24)25(23-14)15-8-4-3-5-9-15/h3-13H,1-2H3,(H,22,26)

InChI Key

BXXJCPNQBBZMJO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14804831

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.765

Distribution Coefficient, logD

3.722

Water Solubility, LogSw

-4.37

Polar Surface Area

62.034

Acid Dissociation Constant (pKa)

8.39

Base Dissociation Constant (pKb)

-1.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

C883-0459 in Drug Discovery

Included in Screening Libraries

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

SH2 Library (10483 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C883-0459 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C883-0459?
Check Price and Availability of C883-0459, 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 C883-0459 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C883-0459
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C883-0459
  • 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 C883-0459 available by request