4052-3013 Screening compound: 1,3-dimethyl 5-{2,5-dimethyl-3-[2-({5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}sulfanyl)acetyl]-1H-pyrrol-1-yl}benzene-1,3-dicarboxylate

4052-3013 Screening compound: 1,3-dimethyl 5-{2,5-dimethyl-3-[2-({5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}sulfanyl)acetyl]-1H-pyrrol-1-yl}benzene-1,3-dicarboxylate
4052-3013 Screening compound: 1,3-dimethyl 5-{2,5-dimethyl-3-[2-({5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}sulfanyl)acetyl]-1H-pyrrol-1-yl}benzene-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4052-3013
1,3-dimethyl 5-{2,5-dimethyl-3-[2-({5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}sulfanyl)acetyl]-1H-pyrrol-1-yl}benzene-1,3-dicarboxylate

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

4052-3013

Molecular Formula

C29H26N4O5S (C29 H26 N4 O5 S)

Compound Name

1,3-dimethyl 5-{2,5-dimethyl-3-[2-({5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}sulfanyl)acetyl]-1H-pyrrol-1-yl}benzene-1,3-dicarboxylate

IUPAC name

13-dimethyl 5-{25-dimethyl-3-[2-({5-methyl-[124]triazolo[43-a]quinolin-1-yl}sulfanyl)acetyl]-1H-pyrrol-1-yl}benzene-13-dicarboxylate

SMILES

Cc1cc(C(CSc2nnc3n2c(cccc2)c2c(C)c3)=O)c(C)n1-c1cc(C(OC)=O)cc(C(OC)=O)c1

InChI

InChI=1S/C29H26N4O5S/c1-16-10-26-30-31-29(33(26)24-9-7-6-8-22(16)24)39-15-25(34)23-11-17(2)32(18(23)3)21-13-19(27(35)37-4)12-20(14-21)28(36)38-5/h6-14H,15H2,1-5H3

InChI Key

DVLKJFKJGDYGOD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02329635

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

542.62

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.255

Distribution Coefficient, logD

5.255

Water Solubility, LogSw

-5.33

Polar Surface Area

79.341

Acid Dissociation Constant (pKa)

16.98

Base Dissociation Constant (pKb)

-0.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.70

4052-3013 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 4052-3013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4052-3013?
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What is the minimum amount of 4052-3013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4052-3013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4052-3013
  • 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 4052-3013 available by request