C779-1553 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(1-{4-methyl-4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine-4-carbonyl)piperazine

C779-1553 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(1-{4-methyl-4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine-4-carbonyl)piperazine
C779-1553 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(1-{4-methyl-4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine-4-carbonyl)piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound C779-1553
1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(1-{4-methyl-4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine-4-carbonyl)piperazine

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

C779-1553

Molecular Formula

C26H30N4O4S (C26 H30 N4 O4 S)

Compound Name

1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(1-{4-methyl-4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine-4-carbonyl)piperazine

IUPAC name

1-[(2H-13-benzodioxol-5-yl)methyl]-4-(1-{4-methyl-4H-thieno[32-b]pyrrole-5-carbonyl}piperidine-4-carbonyl)piperazine

SMILES

Cn(c(C(N(CC1)CCC1C(N1CCN(Cc(cc2)cc3c2OCO3)CC1)=O)=O)c1)c2c1scc2

InChI

InChI=1S/C26H30N4O4S/c1-27-20-6-13-35-24(20)15-21(27)26(32)29-7-4-19(5-8-29)25(31)30-11-9-28(10-12-30)16-18-2-3-22-23(14-18)34-17-33-22/h2-3,6,13-15,19H,4-5,7-12,16-17H2,1H3

InChI Key

UKJZJKILPNLCLV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28119366

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.538

Distribution Coefficient, logD

2.070

Water Solubility, LogSw

-2.85

Polar Surface Area

56.745

Acid Dissociation Constant (pKa)

23.62

Base Dissociation Constant (pKb)

7.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.20

C779-1553 in Drug Discovery

Included in Screening Libraries

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

CNS targets activity set (6557 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C779-1553 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C779-1553?
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What is the minimum amount of C779-1553 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C779-1553
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C779-1553
  • 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 C779-1553 available by request