C064-0331 Screening compound: ethyl 2-{2-[(1-{2-[(4-ethoxyphenyl)formamido]ethyl}-1H-indol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

Chemical Structure Depiction of ChemDiv screening compound C064-0331
ethyl 2-{2-[(1-{2-[(4-ethoxyphenyl)formamido]ethyl}-1H-indol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C064-0331

Molecular Formula

C₃₁H₃₃N₃O₅S₂ (C31 H33 N3 O5 S2)

Compound Name

ethyl 2-{2-[(1-{2-[(4-ethoxyphenyl)formamido]ethyl}-1H-indol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

IUPAC name

ethyl 2-{2-[(1-{2-[(4-ethoxyphenyl)formamido]ethyl}-1H-indol-3-yl)sulfanyl]acetamido}-4H5H6H-cyclopenta[b]thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSc2cn(CCNC(c(cc3)ccc3OCC)=O)c3c2cccc3)=O)sc2c1CCC2)=O

InChI

InChI=1S/C31H33N3O5S2/c1-3-38-21-14-12-20(13-15-21)29(36)32-16-17-34-18-26(22-8-5-6-10-24(22)34)40-19-27(35)33-30-28(31(37)39-4-2)23-9-7-11-25(23)41-30/h5-6,8,10,12-15,18H,3-4,7,9,11,16-17,19H2,1-2H3,(H,32,36)(H,33,35)

InChI Key

NUHSOKNSOOHIHL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04454381

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

591.75

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

5.141

Distribution Coefficient, logD

2.939

Water Solubility, LogSw

-5.09

Polar Surface Area

77.311

Acid Dissociation Constant (pK_a)

5.20

Base Dissociation Constant (pK_b)

-3.14

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

32.30

C064-0331 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Antiviral Annotated Library (21441 compounds)

Human GPCR Annotated Library (5539 compounds)

Human Proteases Annotated Library (2868 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Cancer
Musculoskeletal
Digestive system
Hemic and lymphatic
Cardiovascular
Skin
wounds
Cancer
Nervous system
Male
Female
Hemic and lymphatic
Skin
Endocrine

Mechanism of action:

PPI modulators

Structure:

Mimetics

Targets:

Phosphatases

References: we are preparing a list of scientific research reports with C064-0331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C064-0331?
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What is the minimum amount of C064-0331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for C064-0331
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for C064-0331

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 C064-0331 available by request