8013-5985 Screening compound: 3-[1-(3-methoxyphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid

8013-5985 Screening compound: 3-[1-(3-methoxyphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
8013-5985 Screening compound: 3-[1-(3-methoxyphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-5985
3-[1-(3-methoxyphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid

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

8013-5985

Molecular Formula

C18H17NO3S (C18 H17 NO3 S)

Compound Name

3-[1-(3-methoxyphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid

IUPAC name

3-[1-(3-methoxyphenyl)-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid

SMILES

COc1cccc(-n2c(-c3cccs3)ccc2CCC(O)=O)c1

InChI

InChI=1S/C18H17NO3S/c1-22-15-5-2-4-14(12-15)19-13(8-10-18(20)21)7-9-16(19)17-6-3-11-23-17/h2-7,9,11-12H,8,10H2,1H3,(H,20,21)

InChI Key

NBSYVIIGSUZAOD-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.4

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.062

Distribution Coefficient, logD

1.248

Water Solubility, LogSw

-4.20

Polar Surface Area

38.341

Acid Dissociation Constant (pKa)

4.59

Base Dissociation Constant (pKb)

-2.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

8013-5985 in Drug Discovery

Included in Screening Libraries

NOTUM (Wnt signaling) Library (3881 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-5985 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5985?
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What is the minimum amount of 8013-5985 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5985
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5985
  • 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 8013-5985 available by request