8011-7007 Screening compound: 2-(adamantane-1-amido)-6-tert-butyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Chemical Structure Depiction of ChemDiv screening compound 8011-7007
2-(adamantane-1-amido)-6-tert-butyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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

8011-7007

Molecular Formula

C₃₁H₃₇F₃N₂O₂S (C31 H37 F3 N2 O2 S)

Compound Name

2-(adamantane-1-amido)-6-tert-butyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

IUPAC name

2-(adamantane-1-amido)-6-tert-butyl-N-[2-(trifluoromethyl)phenyl]-4567-tetrahydro-1-benzothiophene-3-carboxamide

SMILES

CC(C)(C)C(CC1)Cc2c1c(C(Nc1c(C(F)(F)F)cccc1)=O)c(NC(C1(CC(C3)C4)CC4CC3C1)=O)s2

InChI

InChI=1S/C31H37F3N2O2S/c1-29(2,3)20-8-9-21-24(13-20)39-27(25(21)26(37)35-23-7-5-4-6-22(23)31(32,33)34)36-28(38)30-14-17-10-18(15-30)12-19(11-17)16-30/h4-7,17-20H,8-16H2,1-3H3,(H,35,37)(H,36,38)/t17?,18?,19?,20-,30?/m1/s1

InChI Key

KNHFMUJZTXRKSW-NXTHYIBQSA-N

MDL Number (MFCD)

MFCD02933031

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

558.71

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

8.999

Distribution Coefficient, logD

8.259

Water Solubility, LogSw

-5.93

Polar Surface Area

45.471

Acid Dissociation Constant (pK_a)

6.75

Base Dissociation Constant (pK_b)

-4.09

Number of Chiral Centers

1.00

Percent sp³ carbon bonding

61.30

8011-7007 in Drug Discovery

Included in Screening Libraries

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

GABA Library (7115 compounds)

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:

Eye
Cardiovascular
Metabolic
Musculoskeletal
Digestive system
Hemic and lymphatic
Cardiovascular
Skin
wounds
Cancer
Nervous system
Hemic and lymphatic
Endocrine
Immune system
Cancer
Nervous system
Male
Female
Hemic and lymphatic
Skin
Endocrine

Targets:

GPCR
Ion Channels
Phosphatases

Mechanism of action:

Receptor's ligands
Epigenetic

References: we are preparing a list of scientific research reports with 8011-7007 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-7007?
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What is the minimum amount of 8011-7007 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for 8011-7007
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for 8011-7007

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 8011-7007 available by request