S978-0653 Screening compound: (3S)-7-{[cyclopropyl(methylsulfonyl)amino]methyl}-N,N,3-trimethyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-sulfonamide

S978-0653 Screening compound: (3S)-7-{[cyclopropyl(methylsulfonyl)amino]methyl}-N,N,3-trimethyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-sulfonamide
S978-0653 Screening compound: (3S)-7-{[cyclopropyl(methylsulfonyl)amino]methyl}-N,N,3-trimethyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S978-0653
(3S)-7-{[cyclopropyl(methylsulfonyl)amino]methyl}-N,N,3-trimethyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-sulfonamide

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

S978-0653

Molecular Formula

C17H27N3O5S2 (C17 H27 N3 O5 S2)

Compound Name

(3S)-7-{[cyclopropyl(methylsulfonyl)amino]methyl}-N,N,3-trimethyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-sulfonamide

IUPAC name

(3S)-7-[(N-cyclopropylmethanesulfonamido)methyl]-NN3-trimethyl-2345-tetrahydro-14-benzoxazepine-4-sulfonamide

SMILES

C[C@@H](COc1c(C2)cc(CN(C3CC3)S(C)(=O)=O)cc1)N2S(N(C)C)(=O)=O

InChI

InChI=1S/C17H27N3O5S2/c1-13-12-25-17-8-5-14(10-20(16-6-7-16)26(4,21)22)9-15(17)11-19(13)27(23,24)18(2)3/h5,8-9,13,16H,6-7,10-12H2,1-4H3/t13-/m0/s1

InChI Key

YRRQZOGZGHRGAI-ZDUSSCGKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.55

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.720

Distribution Coefficient, logD

1.720

Water Solubility, LogSw

-2.53

Polar Surface Area

76.294

Acid Dissociation Constant (pKa)

24.48

Base Dissociation Constant (pKb)

-3.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

64.71

S978-0653 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S978-0653 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S978-0653?
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What is the minimum amount of S978-0653 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S978-0653
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S978-0653
  • 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 S978-0653 available by request