S740-0616 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-(4-methoxyphenyl)acetamide

S740-0616 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-(4-methoxyphenyl)acetamide
S740-0616 Screening compound: N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-(4-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S740-0616
N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-(4-methoxyphenyl)acetamide

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

S740-0616

Molecular Formula

C20H29N3O5S (C20 H29 N3 O5 S)

Compound Name

N-[(8S,9aS)-2-isobutyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-2-(4-methoxyphenyl)acetamide

IUPAC name

N-[(8S9aS)-2-(2-methylpropyl)-133-trioxo-octahydro-3lambda6-pyrrolo[21-d][125]thiadiazepin-8-yl]-2-(4-methoxyphenyl)acetamide

SMILES

CC(C)CN(C([C@H](C[C@@H](C1)NC(Cc(cc2)ccc2OC)=O)N1CC1)=O)S1(=O)=O

InChI

InChI=1S/C20H29N3O5S/c1-14(2)12-23-20(25)18-11-16(13-22(18)8-9-29(23,26)27)21-19(24)10-15-4-6-17(28-3)7-5-15/h4-7,14,16,18H,8-13H2,1-3H3,(H,21,24)/t16-,18-/m1/s1

InChI Key

QOHDGDZCRBXHEA-SJLPKXTDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.53

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.557

Distribution Coefficient, logD

0.555

Water Solubility, LogSw

-2.29

Polar Surface Area

80.565

Acid Dissociation Constant (pKa)

14.61

Base Dissociation Constant (pKb)

4.83

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.00

S740-0616 in Drug Discovery

Included in Screening Libraries

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

Natural-Product-Based Library (3730 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Nervous system
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with S740-0616 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S740-0616?
Check Price and Availability of S740-0616, 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 S740-0616 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S740-0616
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S740-0616
  • 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 S740-0616 available by request