S978-0640 Screening compound: N-cyclopropyl-N-({3-methyl-4-[(pyridin-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methanesulfonamide

S978-0640 Screening compound: N-cyclopropyl-N-({3-methyl-4-[(pyridin-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methanesulfonamide
S978-0640 Screening compound: N-cyclopropyl-N-({3-methyl-4-[(pyridin-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methanesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S978-0640
N-cyclopropyl-N-({3-methyl-4-[(pyridin-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methanesulfonamide

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

S978-0640

Molecular Formula

C21H27N3O3S (C21 H27 N3 O3 S)

Compound Name

N-cyclopropyl-N-({3-methyl-4-[(pyridin-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methanesulfonamide

IUPAC name

N-cyclopropyl-N-{[(3S)-3-methyl-4-[(pyridin-3-yl)methyl]-2345-tetrahydro-14-benzoxazepin-7-yl]methyl}methanesulfonamide

SMILES

C[C@@H]1N(Cc2cnccc2)Cc(cc(CN(C2CC2)S(C)(=O)=O)cc2)c2OC1

InChI

InChI=1S/C21H27N3O3S/c1-16-15-27-21-8-5-17(13-24(20-6-7-20)28(2,25)26)10-19(21)14-23(16)12-18-4-3-9-22-11-18/h3-5,8-11,16,20H,6-7,12-15H2,1-2H3/t16-/m1/s1

InChI Key

IDSYRFZQJDGIRH-MRXNPFEDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.452

Distribution Coefficient, logD

2.114

Water Solubility, LogSw

-2.36

Polar Surface Area

52.864

Acid Dissociation Constant (pKa)

24.09

Base Dissociation Constant (pKb)

7.47

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.62

S978-0640 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 S978-0640 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S978-0640?
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What is the minimum amount of S978-0640 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S978-0640
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S978-0640
  • 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 S978-0640 available by request