SB46-0124 Screening compound: (5aR,7S,8aR)-4-benzoyl-N-benzyl-N-ethyl-2-oxodecahydrocyclopenta[e][1,4]diazepine-7-carboxamide

SB46-0124 Screening compound: (5aR,7S,8aR)-4-benzoyl-N-benzyl-N-ethyl-2-oxodecahydrocyclopenta[e][1,4]diazepine-7-carboxamide
SB46-0124 Screening compound: (5aR,7S,8aR)-4-benzoyl-N-benzyl-N-ethyl-2-oxodecahydrocyclopenta[e][1,4]diazepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB46-0124
(5aR,7S,8aR)-4-benzoyl-N-benzyl-N-ethyl-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

SB46-0124

Molecular Formula

C25H29N3O3 (C25 H29 N3 O3)

Compound Name

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

IUPAC name

(5aR7S8aR)-4-benzoyl-N-benzyl-N-ethyl-2-oxo-decahydrocyclopenta[e][14]diazepine-7-carboxamide

SMILES

CCN(Cc1ccccc1)C([C@H](C[C@H]1CN(C2)C(c3ccccc3)=O)C[C@@H]1NC2=O)=O

InChI

InChI=1S/C25H29N3O3/c1-2-27(15-18-9-5-3-6-10-18)25(31)20-13-21-16-28(17-23(29)26-22(21)14-20)24(30)19-11-7-4-8-12-19/h3-12,20-22H,2,13-17H2,1H3,(H,26,29)/t20-,21+,22-/m0/s1

InChI Key

HDXLFLZBQYDNRA-BDTNDASRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.219

Distribution Coefficient, logD

2.219

Water Solubility, LogSw

-2.58

Polar Surface Area

58.817

Acid Dissociation Constant (pKa)

17.25

Base Dissociation Constant (pKb)

0.15

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

40.00

SB46-0124 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 SB46-0124 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB46-0124?
Check Price and Availability of SB46-0124, 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 SB46-0124 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB46-0124
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB46-0124
  • 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 SB46-0124 available by request