S978-0264 Screening compound: 3-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

S978-0264 Screening compound: 3-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
S978-0264 Screening compound: 3-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound S978-0264
3-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)-7-[(morpholin-4-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

S978-0264

Molecular Formula

C21H27N3O3 (C21 H27 N3 O3)

Compound Name

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

IUPAC name

(3S)-3-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)-7-[(morpholin-4-yl)methyl]-2345-tetrahydro-14-benzoxazepine

SMILES

C[C@@H](COc1c(C2)cc(CN3CCOCC3)cc1)N2C(c1cccn1C)=O

InChI

InChI=1S/C21H27N3O3/c1-16-15-27-20-6-5-17(13-23-8-10-26-11-9-23)12-18(20)14-24(16)21(25)19-4-3-7-22(19)2/h3-7,12,16H,8-11,13-15H2,1-2H3/t16-/m0/s1

InChI Key

XDZBCXVBIQSUAK-INIZCTEOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

369.46

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

2.775

Distribution Coefficient, logD

2.713

Water Solubility, LogSw

-2.90

Polar Surface Area

38.672

Acid Dissociation Constant (pKa)

26.70

Base Dissociation Constant (pKb)

6.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.62

S978-0264 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)

Protein-Protein Interaction Library (218420 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 S978-0264 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S978-0264?
Check Price and Availability of S978-0264, 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 S978-0264 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S978-0264
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S978-0264
  • 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 S978-0264 available by request