K007-0827 Screening compound: 9a-[(E)-[2-(1,3-benzothiazol-2-yl)hydrazin-1-ylidene]methyl]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl 2-bromoacetate

Chemical Structure Depiction of ChemDiv screening compound K007-0827
9a-[(E)-[2-(1,3-benzothiazol-2-yl)hydrazin-1-ylidene]methyl]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl 2-bromoacetate

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

K007-0827

Molecular Formula

C₃₂H₃₈BrN₃O₆S (C32 H38 BrN3 O6 S)

Compound Name

9a-[(E)-[2-(1,3-benzothiazol-2-yl)hydrazin-1-ylidene]methyl]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl 2-bromoacetate

IUPAC name

9a-[(E)-[2-(13-benzothiazol-2-yl)hydrazin-1-ylidene]methyl]-3a5a-dihydroxy-11a-methyl-1-(5-oxo-25-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl 2-bromoacetate

SMILES

CC(CCC(C1CCC2(CC(CC3)OC(CBr)=O)O)C23/C=N/Nc2nc(cccc3)c3s2)(C(CC2)C(CO3)=CC3=O)C12O

InChI

InChI=1S/C32H38BrN3O6S/c1-29-10-7-22-23(32(29,40)13-9-21(29)19-14-26(37)41-17-19)8-12-31(39)15-20(42-27(38)16-33)6-11-30(22,31)18-34-36-28-35-24-4-2-3-5-25(24)43-28/h2-5,14,18,20-23,39-40H,6-13,15-17H2,1H3,(H,35,36)

InChI Key

NBJRFADZXIXCDP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02650627

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

672.64

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

4.360

Distribution Coefficient, logD

2.050

Water Solubility, LogSw

-4.73

Polar Surface Area

103.013

Acid Dissociation Constant (pK_a)

15.99

Base Dissociation Constant (pK_b)

9.71

Number of Chiral Centers

8.00

Percent sp³ carbon bonding

62.50

K007-0827 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Covalent Inhibitors Library (7986 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:

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
Cyclic compounds
3D
Fragments

Targets:

Phosphatases

References: we are preparing a list of scientific research reports with K007-0827 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K007-0827?
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What is the minimum amount of K007-0827 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for K007-0827
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for K007-0827

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 K007-0827 available by request