8016-8919 Screening compound: 4-methylcyclohexyl 3-({2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}carbamoyl)propanoate

8016-8919 Screening compound: 4-methylcyclohexyl 3-({2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}carbamoyl)propanoate
8016-8919 Screening compound: 4-methylcyclohexyl 3-({2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}carbamoyl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-8919
4-methylcyclohexyl 3-({2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}carbamoyl)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

8016-8919

Molecular Formula

C23H29F3N2O4 (C23 H29 F3 N2 O4)

Compound Name

4-methylcyclohexyl 3-({2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}carbamoyl)propanoate

IUPAC name

4-methylcyclohexyl 3-({2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl}carbamoyl)propanoate

SMILES

CC(CC1)CCC1OC(CCC(NCCc1c(C)[nH]c(cc2)c1cc2OC(F)(F)F)=O)=O

InChI

InChI=1S/C23H29F3N2O4/c1-14-3-5-16(6-4-14)31-22(30)10-9-21(29)27-12-11-18-15(2)28-20-8-7-17(13-19(18)20)32-23(24,25)26/h7-8,13-14,16,28H,3-6,9-12H2,1-2H3,(H,27,29)

InChI Key

VQBSPABVQIWSSV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05860058

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.129

Distribution Coefficient, logD

5.129

Water Solubility, LogSw

-5.10

Polar Surface Area

59.903

Acid Dissociation Constant (pKa)

14.24

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.50

8016-8919 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8016-8919 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-8919?
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What is the minimum amount of 8016-8919 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-8919
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-8919
  • 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 8016-8919 available by request