SB46-0131 Screening compound: (5aR,7S,8aR)-4-benzoyl-N-(2,5-difluorobenzyl)-2-oxodecahydrocyclopenta[e][1,4]diazepine-7-carboxamide

SB46-0131 Screening compound: (5aR,7S,8aR)-4-benzoyl-N-(2,5-difluorobenzyl)-2-oxodecahydrocyclopenta[e][1,4]diazepine-7-carboxamide
SB46-0131 Screening compound: (5aR,7S,8aR)-4-benzoyl-N-(2,5-difluorobenzyl)-2-oxodecahydrocyclopenta[e][1,4]diazepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB46-0131
(5aR,7S,8aR)-4-benzoyl-N-(2,5-difluorobenzyl)-2-oxodecahydrocyclopenta[e][1,4]diazepine-7-carboxamide

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

SB46-0131

Molecular Formula

C23H23F2N3O3 (C23 H23 F2 N3 O3)

Compound Name

(5aR,7S,8aR)-4-benzoyl-N-(2,5-difluorobenzyl)-2-oxodecahydrocyclopenta[e][1,4]diazepine-7-carboxamide

IUPAC name

(5aR7S8aR)-4-benzoyl-N-[(25-difluorophenyl)methyl]-2-oxo-decahydrocyclopenta[e][14]diazepine-7-carboxamide

SMILES

O=C([C@H](C[C@H]1CN(C2)C(c3ccccc3)=O)C[C@@H]1NC2=O)NCc(cc(cc1)F)c1F

InChI

InChI=1S/C23H23F2N3O3/c24-18-6-7-19(25)16(9-18)11-26-22(30)15-8-17-12-28(13-21(29)27-20(17)10-15)23(31)14-4-2-1-3-5-14/h1-7,9,15,17,20H,8,10-13H2,(H,26,30)(H,27,29)/t15-,17-,20-/m1/s1

InChI Key

XOOWXWDTRYBDJQ-WRWLIDTKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.021

Distribution Coefficient, logD

2.021

Water Solubility, LogSw

-2.70

Polar Surface Area

67.295

Acid Dissociation Constant (pKa)

12.56

Base Dissociation Constant (pKb)

-1.03

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

34.78

SB46-0131 in Drug Discovery

Included in Screening Libraries

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 SB46-0131 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB46-0131?
Check Price and Availability of SB46-0131, 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 SB46-0131 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB46-0131
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB46-0131
  • 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 SB46-0131 available by request