8012-9913 Screening compound: 2-{[5-({2-[5-(benzyloxy)-2-methyl-1H-indol-3-yl]ethyl}carbamoyl)pentyl]carbamoyl}benzoic acid

8012-9913 Screening compound: 2-{[5-({2-[5-(benzyloxy)-2-methyl-1H-indol-3-yl]ethyl}carbamoyl)pentyl]carbamoyl}benzoic acid
8012-9913 Screening compound: 2-{[5-({2-[5-(benzyloxy)-2-methyl-1H-indol-3-yl]ethyl}carbamoyl)pentyl]carbamoyl}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-9913
2-{[5-({2-[5-(benzyloxy)-2-methyl-1H-indol-3-yl]ethyl}carbamoyl)pentyl]carbamoyl}benzoic 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

8012-9913

Molecular Formula

C32H35N3O5 (C32 H35 N3 O5)

Compound Name

2-{[5-({2-[5-(benzyloxy)-2-methyl-1H-indol-3-yl]ethyl}carbamoyl)pentyl]carbamoyl}benzoic acid

IUPAC name

2-{[5-({2-[5-(benzyloxy)-2-methyl-1H-indol-3-yl]ethyl}carbamoyl)pentyl]carbamoyl}benzoic acid

SMILES

Cc1c(CCNC(CCCCCNC(c(cccc2)c2C(O)=O)=O)=O)c(cc(cc2)OCc3ccccc3)c2[nH]1

InChI

InChI=1S/C32H35N3O5/c1-22-25(28-20-24(15-16-29(28)35-22)40-21-23-10-4-2-5-11-23)17-19-33-30(36)14-6-3-9-18-34-31(37)26-12-7-8-13-27(26)32(38)39/h2,4-5,7-8,10-13,15-16,20,35H,3,6,9,14,17-19,21H2,1H3,(H,33,36)(H,34,37)(H,38,39)

InChI Key

MTWYFDZQPIGREN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408174

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

541.65

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.990

Distribution Coefficient, logD

-0.040

Water Solubility, LogSw

-4.35

Polar Surface Area

94.368

Acid Dissociation Constant (pKa)

3.37

Base Dissociation Constant (pKb)

-0.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.10

8012-9913 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

GPCR Targeted Library (31838 compounds)

Regenerative Medicine Focused Library (23016 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • GPCR
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8012-9913 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-9913?
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What is the minimum amount of 8012-9913 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-9913
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-9913
  • 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 8012-9913 available by request