S978-0195 Screening compound: 3-methyl-4-(1-methyl-1H-pyrazole-3-carbonyl)-7-[(pyrrolidin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

S978-0195 Screening compound: 3-methyl-4-(1-methyl-1H-pyrazole-3-carbonyl)-7-[(pyrrolidin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
S978-0195 Screening compound: 3-methyl-4-(1-methyl-1H-pyrazole-3-carbonyl)-7-[(pyrrolidin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound S978-0195
3-methyl-4-(1-methyl-1H-pyrazole-3-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

S978-0195

Molecular Formula

C20H26N4O2 (C20 H26 N4 O2)

Compound Name

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

IUPAC name

(3S)-3-methyl-4-(1-methyl-1H-pyrazole-3-carbonyl)-7-[(pyrrolidin-1-yl)methyl]-2345-tetrahydro-14-benzoxazepine

SMILES

C[C@@H](COc1c(C2)cc(CN3CCCC3)cc1)N2C(c1nn(C)cc1)=O

InChI

InChI=1S/C20H26N4O2/c1-15-14-26-19-6-5-16(12-23-8-3-4-9-23)11-17(19)13-24(15)20(25)18-7-10-22(2)21-18/h5-7,10-11,15H,3-4,8-9,12-14H2,1-2H3/t15-/m0/s1

InChI Key

QALDDHBRVVGAGX-HNNXBMFYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.953

Distribution Coefficient, logD

-0.108

Water Solubility, LogSw

-2.45

Polar Surface Area

43.405

Acid Dissociation Constant (pKa)

26.21

Base Dissociation Constant (pKb)

9.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S978-0195 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

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

Protein-Protein Interaction Library (218420 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 S978-0195 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of S978-0195 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S978-0195
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S978-0195
  • 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 S978-0195 available by request