C592-2646 Screening compound: ethyl 2-[2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]acetate

C592-2646 Screening compound: ethyl 2-[2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]acetate
C592-2646 Screening compound: ethyl 2-[2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-2646
ethyl 2-[2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]acetate

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

C592-2646

Molecular Formula

C21H25N5O3S (C21 H25 N5 O3 S)

Compound Name

ethyl 2-[2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]acetate

IUPAC name

ethyl 2-[2-({4-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-124-triazol-3-yl}sulfanyl)acetamido]acetate

SMILES

CCOC(CNC(CSc1nnc(Cc2cccn2C)n1Cc1ccccc1)=O)=O

InChI

InChI=1S/C21H25N5O3S/c1-3-29-20(28)13-22-19(27)15-30-21-24-23-18(12-17-10-7-11-25(17)2)26(21)14-16-8-5-4-6-9-16/h4-11H,3,12-15H2,1-2H3,(H,22,27)

InChI Key

FSFMPXMVRSHTHB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05902929

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.544

Distribution Coefficient, logD

2.544

Water Solubility, LogSw

-2.57

Polar Surface Area

72.745

Acid Dissociation Constant (pKa)

14.07

Base Dissociation Constant (pKb)

5.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with C592-2646 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-2646?
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What is the minimum amount of C592-2646 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-2646
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-2646
  • 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 C592-2646 available by request