T408-0641 Screening compound: methyl 3-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-amido]benzoate

T408-0641 Screening compound: methyl 3-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-amido]benzoate
T408-0641 Screening compound: methyl 3-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-amido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound T408-0641
methyl 3-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-amido]benzoate

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

T408-0641

Molecular Formula

C22H24N2O4S (C22 H24 N2 O4 S)

Compound Name

methyl 3-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-amido]benzoate

IUPAC name

methyl 3-[2-(pyrrolidine-1-carbonyl)-4567-tetrahydro-1-benzothiophene-5-amido]benzoate

SMILES

COC(c1cccc(NC(C(CC2)Cc3c2sc(C(N2CCCC2)=O)c3)=O)c1)=O

InChI

InChI=1S/C22H24N2O4S/c1-28-22(27)15-5-4-6-17(12-15)23-20(25)14-7-8-18-16(11-14)13-19(29-18)21(26)24-9-2-3-10-24/h4-6,12-14H,2-3,7-11H2,1H3,(H,23,25)/t14-/m1/s1

InChI Key

JZAGLIFJBIIRHH-CQSZACIVSA-N

MDL Number (MFCD)

MFCD27620154

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.996

Distribution Coefficient, logD

3.996

Water Solubility, LogSw

-4.10

Polar Surface Area

62.457

Acid Dissociation Constant (pKa)

10.75

Base Dissociation Constant (pKb)

-2.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

T408-0641 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

SH2 Library (10483 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Cancer
  • Endocrine

References: we are preparing a list of scientific research reports with T408-0641 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T408-0641?
Check Price and Availability of T408-0641, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of T408-0641 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T408-0641
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T408-0641
  • 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 T408-0641 available by request