S979-0288 Screening compound: 4-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

S979-0288 Screening compound: 4-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
S979-0288 Screening compound: 4-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S979-0288
4-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

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

S979-0288

Molecular Formula

C20H26N4O4 (C20 H26 N4 O4)

Compound Name

4-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

IUPAC name

(3S)-4-(15-dimethyl-1H-pyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methyl-2345-tetrahydro-14-benzoxazepine-7-carboxamide

SMILES

C[C@@H](COc(cc1)c(C2)cc1C(NCCOC)=O)N2C(c1nn(C)c(C)c1)=O

InChI

InChI=1S/C20H26N4O4/c1-13-9-17(22-23(13)3)20(26)24-11-16-10-15(19(25)21-7-8-27-4)5-6-18(16)28-12-14(24)2/h5-6,9-10,14H,7-8,11-12H2,1-4H3,(H,21,25)/t14-/m0/s1

InChI Key

KAVKNUIOPWXBFM-AWEZNQCLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.248

Distribution Coefficient, logD

1.248

Water Solubility, LogSw

-2.24

Polar Surface Area

71.969

Acid Dissociation Constant (pKa)

12.91

Base Dissociation Constant (pKb)

-1.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.00

S979-0288 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)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S979-0288 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S979-0288?
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What is the minimum amount of S979-0288 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S979-0288
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S979-0288
  • 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 S979-0288 available by request