S979-0386 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-methyl-7-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

S979-0386 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-methyl-7-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
S979-0386 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-methyl-7-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S979-0386
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-methyl-7-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

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

S979-0386

Molecular Formula

C23H30N4O3 (C23 H30 N4 O3)

Compound Name

3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-methyl-7-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

IUPAC name

3-(35-dimethyl-1H-pyrazol-1-yl)-1-[(3S)-3-methyl-7-(pyrrolidine-1-carbonyl)-2345-tetrahydro-14-benzoxazepin-4-yl]propan-1-one

SMILES

C[C@@H](COc(cc1)c(C2)cc1C(N1CCCC1)=O)N2C(CCn1nc(C)cc1C)=O

InChI

InChI=1S/C23H30N4O3/c1-16-12-17(2)27(24-16)11-8-22(28)26-14-20-13-19(23(29)25-9-4-5-10-25)6-7-21(20)30-15-18(26)3/h6-7,12-13,18H,4-5,8-11,14-15H2,1-3H3/t18-/m1/s1

InChI Key

ZDGDQOOHOURCPA-GOSISDBHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.710

Distribution Coefficient, logD

1.710

Water Solubility, LogSw

-2.14

Polar Surface Area

55.086

Acid Dissociation Constant (pKa)

23.47

Base Dissociation Constant (pKb)

4.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.17

S979-0386 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 S979-0386 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S979-0386?
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What is the minimum amount of S979-0386 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S979-0386
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S979-0386
  • 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 S979-0386 available by request