S978-0654 Screening compound: N-cyclopropyl-N-{[3-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}methanesulfonamide

S978-0654 Screening compound: N-cyclopropyl-N-{[3-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}methanesulfonamide
S978-0654 Screening compound: N-cyclopropyl-N-{[3-methyl-4-(1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}methanesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S978-0654
N-cyclopropyl-N-{[3-methyl-4-(1,3-thiazole-4-carbonyl)-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

S978-0654

Molecular Formula

C19H23N3O4S2 (C19 H23 N3 O4 S2)

Compound Name

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

IUPAC name

N-cyclopropyl-N-{[(3S)-3-methyl-4-(13-thiazole-4-carbonyl)-2345-tetrahydro-14-benzoxazepin-7-yl]methyl}methanesulfonamide

SMILES

C[C@@H](COc1c(C2)cc(CN(C3CC3)S(C)(=O)=O)cc1)N2C(c1cscn1)=O

InChI

InChI=1S/C19H23N3O4S2/c1-13-10-26-18-6-3-14(8-22(16-4-5-16)28(2,24)25)7-15(18)9-21(13)19(23)17-11-27-12-20-17/h3,6-7,11-13,16H,4-5,8-10H2,1-2H3/t13-/m1/s1

InChI Key

YHAWEUXPSZSKPU-CYBMUJFWSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.616

Distribution Coefficient, logD

2.616

Water Solubility, LogSw

-2.97

Polar Surface Area

65.724

Acid Dissociation Constant (pKa)

24.48

Base Dissociation Constant (pKb)

-3.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.37

S978-0654 in Drug Discovery

Included in Screening Libraries

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

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S978-0654 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of S978-0654 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S978-0654
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S978-0654
  • 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 S978-0654 available by request