C094-1729 Screening compound: N-cyclohexyl-2-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamido]-2-methylbutanamide

C094-1729 Screening compound: N-cyclohexyl-2-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamido]-2-methylbutanamide
C094-1729 Screening compound: N-cyclohexyl-2-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamido]-2-methylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C094-1729
N-cyclohexyl-2-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamido]-2-methylbutanamide

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

C094-1729

Molecular Formula

C39H56N4O4 (C39 H56 N4 O4)

Compound Name

N-cyclohexyl-2-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamido]-2-methylbutanamide

IUPAC name

N-cyclohexyl-2-[3-(35-di-tert-butyl-4-hydroxyphenyl)-N-(15-dimethyl-3-oxo-2-phenyl-23-dihydro-1H-pyrazol-4-yl)propanamido]-2-methylbutanamide

SMILES

CCC(C)(C(NC1CCCCC1)=O)N(C(CCc(cc1C(C)(C)C)cc(C(C)(C)C)c1O)=O)C(C1=O)=C(C)N(C)N1c1ccccc1

InChI

InChI=1S/C39H56N4O4/c1-11-39(9,36(47)40-28-18-14-12-15-19-28)42(33-26(2)41(10)43(35(33)46)29-20-16-13-17-21-29)32(44)23-22-27-24-30(37(3,4)5)34(45)31(25-27)38(6,7)8/h13,16-17,20-21,24-25,28,45H,11-12,14-15,18-19,22-23H2,1-10H3,(H,40,47)/t39-/m0/s1

InChI Key

JJCBDRUPILHTPO-KDXMTYKHSA-N

MDL Number (MFCD)

MFCD09654115

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

644.9

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

7.062

Distribution Coefficient, logD

7.062

Water Solubility, LogSw

-5.44

Polar Surface Area

74.472

Acid Dissociation Constant (pKa)

11.39

Base Dissociation Constant (pKb)

-6.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.40

C094-1729 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

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
  • 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 C094-1729 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C094-1729 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C094-1729
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C094-1729
  • 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 C094-1729 available by request