SB46-0680 Screening compound: (5aR,7S,8aR)-N-benzyl-2-oxo-N-(2-piperidinoethyl)octahydrocyclopenta[e][1,4]diazepine-4,7(1H)-dicarboxamide

SB46-0680 Screening compound: (5aR,7S,8aR)-N-benzyl-2-oxo-N-(2-piperidinoethyl)octahydrocyclopenta[e][1,4]diazepine-4,7(1H)-dicarboxamide
SB46-0680 Screening compound: (5aR,7S,8aR)-N-benzyl-2-oxo-N-(2-piperidinoethyl)octahydrocyclopenta[e][1,4]diazepine-4,7(1H)-dicarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB46-0680
(5aR,7S,8aR)-N-benzyl-2-oxo-N-(2-piperidinoethyl)octahydrocyclopenta[e][1,4]diazepine-4,7(1H)-dicarboxamide

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

SB46-0680

Molecular Formula

C24H35N5O3 (C24 H35 N5 O3)

Compound Name

(5aR,7S,8aR)-N-benzyl-2-oxo-N-(2-piperidinoethyl)octahydrocyclopenta[e][1,4]diazepine-4,7(1H)-dicarboxamide

IUPAC name

(5aR7S8aR)-N4-benzyl-2-oxo-N7-[2-(piperidin-1-yl)ethyl]-decahydrocyclopenta[e][14]diazepine-47-dicarboxamide

SMILES

O=C([C@H](C[C@H]1CN(C2)C(NCc3ccccc3)=O)C[C@@H]1NC2=O)NCCN1CCCCC1

InChI

InChI=1S/C24H35N5O3/c30-22-17-29(24(32)26-15-18-7-3-1-4-8-18)16-20-13-19(14-21(20)27-22)23(31)25-9-12-28-10-5-2-6-11-28/h1,3-4,7-8,19-21H,2,5-6,9-17H2,(H,25,31)(H,26,32)(H,27,30)/t19-,20+,21-/m0/s1

InChI Key

AISSANXIOYPIGO-HBMCJLEFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.989

Distribution Coefficient, logD

-0.818

Water Solubility, LogSw

-1.74

Polar Surface Area

81.262

Acid Dissociation Constant (pKa)

13.35

Base Dissociation Constant (pKb)

9.20

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

62.50

SB46-0680 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SB46-0680 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB46-0680?
Check Price and Availability of SB46-0680, 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 SB46-0680 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB46-0680
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB46-0680
  • 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 SB46-0680 available by request