S629-0608 Screening compound: 7-(2-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]carbamoyl}ethyl)-N-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

S629-0608 Screening compound: 7-(2-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]carbamoyl}ethyl)-N-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
S629-0608 Screening compound: 7-(2-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]carbamoyl}ethyl)-N-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-0608
7-(2-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]carbamoyl}ethyl)-N-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-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

S629-0608

Molecular Formula

C25H31N5O3 (C25 H31 N5 O3)

Compound Name

7-(2-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]carbamoyl}ethyl)-N-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

IUPAC name

7-(2-{[(1-methyl-1H-13-benzodiazol-2-yl)methyl]carbamoyl}ethyl)-N-(propan-2-yl)-2345-tetrahydro-14-benzoxazepine-4-carboxamide

SMILES

CC(C)NC(N1Cc(cc(CCC(NCc2nc(cccc3)c3n2C)=O)cc2)c2OCC1)=O

InChI

InChI=1S/C25H31N5O3/c1-17(2)27-25(32)30-12-13-33-22-10-8-18(14-19(22)16-30)9-11-24(31)26-15-23-28-20-6-4-5-7-21(20)29(23)3/h4-8,10,14,17H,9,11-13,15-16H2,1-3H3,(H,26,31)(H,27,32)

InChI Key

NESGMCJDHVEXOE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31991007

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.55

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.193

Distribution Coefficient, logD

3.190

Water Solubility, LogSw

-3.40

Polar Surface Area

70.406

Acid Dissociation Constant (pKa)

11.37

Base Dissociation Constant (pKb)

5.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

S629-0608 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Antibacterial Compounds Library (13827 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
  • Nervous system
  • Cardiovascular
Targets:
  • Kinases
  • Ion Channels
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S629-0608 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-0608?
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What is the minimum amount of S629-0608 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-0608
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-0608
  • 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 S629-0608 available by request