T158-0781 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-isopropyl-5-methyl-1H-imidazol-2-yl)-1-pyrrolidinecarboxamide

T158-0781 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-isopropyl-5-methyl-1H-imidazol-2-yl)-1-pyrrolidinecarboxamide
T158-0781 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-isopropyl-5-methyl-1H-imidazol-2-yl)-1-pyrrolidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound T158-0781
N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-isopropyl-5-methyl-1H-imidazol-2-yl)-1-pyrrolidinecarboxamide

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

T158-0781

Molecular Formula

C20H26N4O3 (C20 H26 N4 O3)

Compound Name

N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-isopropyl-5-methyl-1H-imidazol-2-yl)-1-pyrrolidinecarboxamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-3-[5-methyl-1-(propan-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxamide

SMILES

CC(C)n1c(C(CC2)CN2C(Nc(cc2)cc3c2OCCO3)=O)ncc1C

InChI

InChI=1S/C20H26N4O3/c1-13(2)24-14(3)11-21-19(24)15-6-7-23(12-15)20(25)22-16-4-5-17-18(10-16)27-9-8-26-17/h4-5,10-11,13,15H,6-9,12H2,1-3H3,(H,22,25)/t15-/m1/s1

InChI Key

CLPACYTYVXWDOA-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD29016294

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.987

Distribution Coefficient, logD

0.018

Water Solubility, LogSw

-2.56

Polar Surface Area

54.090

Acid Dissociation Constant (pKa)

12.63

Base Dissociation Constant (pKb)

9.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

T158-0781 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Angiogenesis library (14822 compounds)

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

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with T158-0781 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T158-0781?
Check Price and Availability of T158-0781, 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 T158-0781 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T158-0781
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T158-0781
  • 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 T158-0781 available by request