SD14-0530 Screening compound: (5aS,9aR)-1,4-dimethyl-7-(phenylsulfonyl)octahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione

SD14-0530 Screening compound: (5aS,9aR)-1,4-dimethyl-7-(phenylsulfonyl)octahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
SD14-0530 Screening compound: (5aS,9aR)-1,4-dimethyl-7-(phenylsulfonyl)octahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound SD14-0530
(5aS,9aR)-1,4-dimethyl-7-(phenylsulfonyl)octahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione

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

SD14-0530

Molecular Formula

C16H21N3O4S (C16 H21 N3 O4 S)

Compound Name

(5aS,9aR)-1,4-dimethyl-7-(phenylsulfonyl)octahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione

IUPAC name

(5aS9aR)-7-(benzenesulfonyl)-14-dimethyl-decahydro-1H-pyrido[43-e][14]diazepine-25-dione

SMILES

CN(CC(N(C)[C@@H](CC1)[C@H]2CN1S(c1ccccc1)(=O)=O)=O)C2=O

InChI

InChI=1S/C16H21N3O4S/c1-17-11-15(20)18(2)14-8-9-19(10-13(14)16(17)21)24(22,23)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14-/m1/s1

InChI Key

KICXYTDKPVMEHW-ZIAGYGMSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

351.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.276

Distribution Coefficient, logD

-0.276

Water Solubility, LogSw

-2.30

Polar Surface Area

64.331

Acid Dissociation Constant (pKa)

21.82

Base Dissociation Constant (pKb)

-0.40

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

SD14-0530 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SD14-0530 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SD14-0530?
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What is the minimum amount of SD14-0530 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SD14-0530
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SD14-0530
  • 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 SD14-0530 available by request