S978-0120 Screening compound: 3-methyl-4-(5-methylthiophene-2-carbonyl)-7-[(pyrrolidin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

S978-0120 Screening compound: 3-methyl-4-(5-methylthiophene-2-carbonyl)-7-[(pyrrolidin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
S978-0120 Screening compound: 3-methyl-4-(5-methylthiophene-2-carbonyl)-7-[(pyrrolidin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound S978-0120
3-methyl-4-(5-methylthiophene-2-carbonyl)-7-[(pyrrolidin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

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

S978-0120

Molecular Formula

C21H26N2O2S (C21 H26 N2 O2 S)

Compound Name

3-methyl-4-(5-methylthiophene-2-carbonyl)-7-[(pyrrolidin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

IUPAC name

(3S)-3-methyl-4-(5-methylthiophene-2-carbonyl)-7-[(pyrrolidin-1-yl)methyl]-2345-tetrahydro-14-benzoxazepine

SMILES

C[C@@H](COc1c(C2)cc(CN3CCCC3)cc1)N2C(c1ccc(C)s1)=O

InChI

InChI=1S/C21H26N2O2S/c1-15-14-25-19-7-6-17(12-22-9-3-4-10-22)11-18(19)13-23(15)21(24)20-8-5-16(2)26-20/h5-8,11,15H,3-4,9-10,12-14H2,1-2H3/t15-/m0/s1

InChI Key

BBOPSYUWYRBXMG-HNNXBMFYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.52

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.216

Distribution Coefficient, logD

2.155

Water Solubility, LogSw

-4.21

Polar Surface Area

29.731

Acid Dissociation Constant (pKa)

26.70

Base Dissociation Constant (pKb)

9.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.62

S978-0120 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 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 S978-0120 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S978-0120?
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What is the minimum amount of S978-0120 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S978-0120
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S978-0120
  • 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 S978-0120 available by request