S979-0387 Screening compound: 3-methyl-4-(pyridine-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

S979-0387 Screening compound: 3-methyl-4-(pyridine-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
S979-0387 Screening compound: 3-methyl-4-(pyridine-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound S979-0387
3-methyl-4-(pyridine-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-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

S979-0387

Molecular Formula

C21H23N3O3 (C21 H23 N3 O3)

Compound Name

3-methyl-4-(pyridine-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

IUPAC name

(3S)-3-methyl-4-(pyridine-3-carbonyl)-7-(pyrrolidine-1-carbonyl)-2345-tetrahydro-14-benzoxazepine

SMILES

C[C@@H](COc(cc1)c(C2)cc1C(N1CCCC1)=O)N2C(c1cnccc1)=O

InChI

InChI=1S/C21H23N3O3/c1-15-14-27-19-7-6-16(20(25)23-9-2-3-10-23)11-18(19)13-24(15)21(26)17-5-4-8-22-12-17/h4-8,11-12,15H,2-3,9-10,13-14H2,1H3/t15-/m0/s1

InChI Key

VLGZUNIUIREAKF-HNNXBMFYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

365.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.894

Distribution Coefficient, logD

1.894

Water Solubility, LogSw

-1.98

Polar Surface Area

51.146

Acid Dissociation Constant (pKa)

25.36

Base Dissociation Constant (pKb)

3.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

S979-0387 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 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
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S979-0387 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S979-0387?
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What is the minimum amount of S979-0387 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S979-0387
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S979-0387
  • 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 S979-0387 available by request