T408-0656 Screening compound: N-(cyclohexylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

T408-0656 Screening compound: N-(cyclohexylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
T408-0656 Screening compound: N-(cyclohexylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound T408-0656
N-(cyclohexylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-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)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

T408-0656

Molecular Formula

C21H30N2O2S (C21 H30 N2 O2 S)

Compound Name

N-(cyclohexylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

IUPAC name

N-(cyclohexylmethyl)-2-(pyrrolidine-1-carbonyl)-4567-tetrahydro-1-benzothiophene-5-carboxamide

SMILES

O=C(C(CC1)Cc2c1sc(C(N1CCCC1)=O)c2)NCC1CCCCC1

InChI

InChI=1S/C21H30N2O2S/c24-20(22-14-15-6-2-1-3-7-15)16-8-9-18-17(12-16)13-19(26-18)21(25)23-10-4-5-11-23/h13,15-16H,1-12,14H2,(H,22,24)/t16-/m1/s1

InChI Key

CDBAKAZMULTWDV-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD27620159

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.55

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.424

Distribution Coefficient, logD

4.424

Water Solubility, LogSw

-4.12

Polar Surface Area

42.797

Acid Dissociation Constant (pKa)

13.40

Base Dissociation Constant (pKb)

-0.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

71.40

T408-0656 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with T408-0656 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T408-0656?
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What is the minimum amount of T408-0656 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T408-0656
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T408-0656
  • 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 T408-0656 available by request