S978-0326 Screening compound: 4-cyclobutanecarbonyl-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

S978-0326 Screening compound: 4-cyclobutanecarbonyl-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
S978-0326 Screening compound: 4-cyclobutanecarbonyl-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound S978-0326
4-cyclobutanecarbonyl-3-methyl-7-[(4-methylpiperazin-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

S978-0326

Molecular Formula

C21H31N3O2 (C21 H31 N3 O2)

Compound Name

4-cyclobutanecarbonyl-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

IUPAC name

(3S)-4-cyclobutanecarbonyl-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]-2345-tetrahydro-14-benzoxazepine

SMILES

C[C@@H](COc1c(C2)cc(CN3CCN(C)CC3)cc1)N2C(C1CCC1)=O

InChI

InChI=1S/C21H31N3O2/c1-16-15-26-20-7-6-17(13-23-10-8-22(2)9-11-23)12-19(20)14-24(16)21(25)18-4-3-5-18/h6-7,12,16,18H,3-5,8-11,13-15H2,1-2H3/t16-/m0/s1

InChI Key

LPTMJYHBGBVDPM-INIZCTEOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.926

Distribution Coefficient, logD

1.127

Water Solubility, LogSw

-2.46

Polar Surface Area

32.346

Acid Dissociation Constant (pKa)

23.62

Base Dissociation Constant (pKb)

8.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.67

S978-0326 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 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 S978-0326 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S978-0326?
Check Price and Availability of S978-0326, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S978-0326 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S978-0326
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S978-0326
  • 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 S978-0326 available by request