K087-0133 Screening compound: N'-[(E)-[3a,5a,7-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-9a-yl]methylidene]-2,4-dichlorobenzohydrazide

Chemical Structure Depiction of ChemDiv screening compound K087-0133
N'-[(E)-[3a,5a,7-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-9a-yl]methylidene]-2,4-dichlorobenzohydrazide

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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K087-0133

Molecular Formula

C₃₀H₃₆Cl₂N₂O₆ (C30 H36 Cl2 N2 O6)

Compound Name

N'-[(E)-[3a,5a,7-trihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-9a-yl]methylidene]-2,4-dichlorobenzohydrazide

IUPAC name

N'-[(E)-[(3bR7R9bS)-3a5a7-trihydroxy-11a-methyl-1-(5-oxo-25-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-9a-yl]methylidene]-24-dichlorobenzohydrazide

SMILES

CC(CC[C@@H]([C@H]1CCC2(C[C@@H](CC3)O)O)C23/C=N/NC(c(ccc(Cl)c2)c2Cl)=O)(C(CC2)C(CO3)=CC3=O)C12O

InChI

InChI=1S/C30H36Cl2N2O6/c1-27-8-5-22-23(30(27,39)11-7-21(27)17-12-25(36)40-15-17)6-10-29(38)14-19(35)4-9-28(22,29)16-33-34-26(37)20-3-2-18(31)13-24(20)32/h2-3,12-13,16,19,21-23,35,38-39H,4-11,14-15H2,1H3,(H,34,37)/t19-,21?,22-,23-,27?,28?,29?,30?/m0/s1

InChI Key

KDFKXUMHLQPUHU-HBLBNTHMSA-N

MDL Number (MFCD)

MFCD01538990

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

591.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

3.445

Distribution Coefficient, logD

3.394

Water Solubility, LogSw

-4.05

Polar Surface Area

103.584

Acid Dissociation Constant (pK_a)

8.31

Base Dissociation Constant (pK_b)

-3.30

Number of Chiral Centers

8.00

Percent sp³ carbon bonding

63.30

K087-0133 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 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
Musculoskeletal
Digestive system
Hemic and lymphatic
Cardiovascular
Skin
wounds
Cardiovascular
Metabolic
Immune system
Cancer
Nervous system
Male
Female
Hemic and lymphatic
Skin
Endocrine

Structure:

Cyclic compounds

Targets:

Phosphatases

References: we are preparing a list of scientific research reports with K087-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K087-0133?
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What is the minimum amount of K087-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for K087-0133
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for K087-0133

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 K087-0133 available by request