H027-4042C Screening compound: methyl [(3S)-3-({(2S)-2-[5-(4'-{2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}carbonyl)tetrahydrofuran-3-yl]carbamate

H027-4042C Screening compound: methyl [(3S)-3-({(2S)-2-[5-(4'-{2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}carbonyl)tetrahydrofuran-3-yl]carbamate
H027-4042C Screening compound: methyl [(3S)-3-({(2S)-2-[5-(4'-{2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}carbonyl)tetrahydrofuran-3-yl]carbamate alternative view

Chemical Structure Depiction of ChemDiv screening compound H027-4042C
methyl [(3S)-3-({(2S)-2-[5-(4'-{2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}carbonyl)tetrahydrofuran-3-yl]carbamate

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

H027-4042C

Molecular Formula

C33H37N7O4 (C33 H37 N7 O4)

Compound Name

methyl [(3S)-3-({(2S)-2-[5-(4'-{2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}carbonyl)tetrahydrofuran-3-yl]carbamate

IUPAC name

methyl N-[(3S)-3-[(2S)-2-[5-(4'-{2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl}-[11'-biphenyl]-4-yl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]oxolan-3-yl]carbamate

SMILES

COC(N[C@@]1(COCC1)C(N(CCC1)[C@@H]1c1ncc(-c(cc2)ccc2-c(cc2)ccc2-c2cnc([C@H]3NCCC3)[nH]2)[nH]1)=O)=O

InChI

InChI=1S/C33H37N7O4/c1-43-32(42)39-33(14-17-44-20-33)31(41)40-16-3-5-28(40)30-36-19-27(38-30)24-12-8-22(9-13-24)21-6-10-23(11-7-21)26-18-35-29(37-26)25-4-2-15-34-25/h6-13,18-19,25,28,34H,2-5,14-17,20H2,1H3,(H,35,37)(H,36,38)(H,39,42)/t25-,28-,33-/m0/s1

InChI Key

YKLYHFYNNIPELF-RESPRDEJSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

3HCl

Molecular Weight

595.7

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.734

Distribution Coefficient, logD

0.976

Water Solubility, LogSw

-2.00

Polar Surface Area

110.205

Acid Dissociation Constant (pKa)

11.89

Base Dissociation Constant (pKb)

8.08

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

39.39

H027-4042C in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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

Included in 1.7M Stock Database

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 H027-4042C chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound H027-4042C?
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What is the minimum amount of H027-4042C you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for H027-4042C
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for H027-4042C
  • 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 H027-4042C available by request