S868-0131 Screening compound: (2-benzyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)[4-(2-furylcarbonyl)piperazino]methanone

S868-0131 Screening compound: (2-benzyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)[4-(2-furylcarbonyl)piperazino]methanone
S868-0131 Screening compound: (2-benzyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)[4-(2-furylcarbonyl)piperazino]methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S868-0131
(2-benzyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)[4-(2-furylcarbonyl)piperazino]methanone

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

S868-0131

Molecular Formula

C25H28N4O3 (C25 H28 N4 O3)

Compound Name

(2-benzyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)[4-(2-furylcarbonyl)piperazino]methanone

IUPAC name

1-{2-benzyl-1H2H3H4H5H-pyrrolo[12-a][14]diazepine-7-carbonyl}-4-(furan-2-carbonyl)piperazine

SMILES

O=C(c1ccc2n1CCCN(Cc1ccccc1)C2)N(CC1)CCN1C(c1ccco1)=O

InChI

InChI=1S/C25H28N4O3/c30-24(27-13-15-28(16-14-27)25(31)23-8-4-17-32-23)22-10-9-21-19-26(11-5-12-29(21)22)18-20-6-2-1-3-7-20/h1-4,6-10,17H,5,11-16,18-19H2

InChI Key

HKBGSYUATWRTBB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32228165

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.343

Distribution Coefficient, logD

2.297

Water Solubility, LogSw

-2.47

Polar Surface Area

46.473

Acid Dissociation Constant (pKa)

26.60

Base Dissociation Constant (pKb)

6.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.00

S868-0131 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with S868-0131 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S868-0131?
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What is the minimum amount of S868-0131 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S868-0131
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S868-0131
  • 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 S868-0131 available by request