K204-0003 Screening compound: N-[(1E)-1-{N'-[(E)-[3a,5a,7-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-9a-yl]methylidene]hydrazinecarbonyl}-2-(4-ethylphenyl)eth-1-en-1-yl]-3,4,5-trimethoxybenzamide

K204-0003 Screening compound: N-[(1E)-1-{N'-[(E)-[3a,5a,7-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-9a-yl]methylidene]hydrazinecarbonyl}-2-(4-ethylphenyl)eth-1-en-1-yl]-3,4,5-trimethoxybenzamide
K204-0003 Screening compound: N-[(1E)-1-{N'-[(E)-[3a,5a,7-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-9a-yl]methylidene]hydrazinecarbonyl}-2-(4-ethylphenyl)eth-1-en-1-yl]-3,4,5-trimethoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K204-0003
N-[(1E)-1-{N'-[(E)-[3a,5a,7-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-9a-yl]methylidene]hydrazinecarbonyl}-2-(4-ethylphenyl)eth-1-en-1-yl]-3,4,5-trimethoxybenzamide

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

K204-0003

Molecular Formula

C44H55N3O10 (C44 H55 N3 O10)

Compound Name

N-[(1E)-1-{N'-[(E)-[3a,5a,7-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-9a-yl]methylidene]hydrazinecarbonyl}-2-(4-ethylphenyl)eth-1-en-1-yl]-3,4,5-trimethoxybenzamide

IUPAC name

N-[(1E)-1-{N'-[(E)-[(3bR7R9bS)-3a5a7-trihydroxy-11a-methyl-1-(5-oxo-25-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-9a-yl]methylidene]hydrazinecarbonyl}-2-(4-ethylphenyl)eth-1-en-1-yl]-345-trimethoxybenzamide

SMILES

CCc1ccc(/C=C(\C(N/N=C/C(CC[C@H](C2)O)([C@@H](CCC3(C)C(CC4)C(CO5)=CC5=O)[C@@H](CC5)C34O)C25O)=O)/NC(c(cc2OC)cc(OC)c2OC)=O)cc1

InChI

InChI=1S/C44H55N3O10/c1-6-26-7-9-27(10-8-26)19-34(46-39(50)28-20-35(54-3)38(56-5)36(21-28)55-4)40(51)47-45-25-42-16-11-30(48)23-43(42,52)17-13-33-32(42)12-15-41(2)31(14-18-44(33,41)53)29-22-37(49)57-24-29/h7-10,19-22,25,30-33,48,52-53H,6,11-18,23-24H2,1-5H3,(H,46,50)(H,47,51)/t30-,31?,32+,33+,41?,42?,43?,44?/m0/s1

InChI Key

HJPRWCALBCEKJR-UCQDPVIZSA-N

MDL Number (MFCD)

MFCD02656704

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

785.93

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

5.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

4.361

Distribution Coefficient, logD

4.177

Water Solubility, LogSw

-4.70

Polar Surface Area

148.486

Acid Dissociation Constant (pKa)

7.69

Base Dissociation Constant (pKb)

-4.53

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

54.50

K204-0003 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

KRAS-Targeted Library (16000 compounds)

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

?ysteine Targeted Covalent Library (39471 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
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cardiovascular
  • Metabolic
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cardiovascular
  • Metabolic
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K204-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of K204-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K204-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K204-0003
  • 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 K204-0003 available by request