8013-4067 Screening compound: ethyl 3-[4-(1-benzyl-1H-indol-3-yl)butanamido]-3-(3-nitrophenyl)propanoate

8013-4067 Screening compound: ethyl 3-[4-(1-benzyl-1H-indol-3-yl)butanamido]-3-(3-nitrophenyl)propanoate
8013-4067 Screening compound: ethyl 3-[4-(1-benzyl-1H-indol-3-yl)butanamido]-3-(3-nitrophenyl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-4067
ethyl 3-[4-(1-benzyl-1H-indol-3-yl)butanamido]-3-(3-nitrophenyl)propanoate

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

8013-4067

Molecular Formula

C30H31N3O5 (C30 H31 N3 O5)

Compound Name

ethyl 3-[4-(1-benzyl-1H-indol-3-yl)butanamido]-3-(3-nitrophenyl)propanoate

IUPAC name

ethyl 3-[4-(1-benzyl-1H-indol-3-yl)butanamido]-3-(3-nitrophenyl)propanoate

SMILES

CCOC(CC(c1cccc([N+]([O-])=O)c1)NC(CCCc1cn(Cc2ccccc2)c2c1cccc2)=O)=O

InChI

InChI=1S/C30H31N3O5/c1-2-38-30(35)19-27(23-12-8-14-25(18-23)33(36)37)31-29(34)17-9-13-24-21-32(20-22-10-4-3-5-11-22)28-16-7-6-15-26(24)28/h3-8,10-12,14-16,18,21,27H,2,9,13,17,19-20H2,1H3,(H,31,34)/t27-/m0/s1

InChI Key

GBWCEQSXJCVABS-MHZLTWQESA-N

MDL Number (MFCD)

MFCD03766516

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

513.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.314

Distribution Coefficient, logD

5.314

Water Solubility, LogSw

-5.44

Polar Surface Area

79.341

Acid Dissociation Constant (pKa)

10.72

Base Dissociation Constant (pKb)

-3.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.70

8013-4067 in Drug Discovery

Included in Screening Libraries

ACE2 Library (3043 compounds)

CORONAVIRUS Library (20774 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
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8013-4067 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-4067?
Check Price and Availability of 8013-4067, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8013-4067 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-4067
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-4067
  • 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 8013-4067 available by request