S629-0470 Screening compound: N~4~-ethyl-7-(3-{[(1-methyl-1H-1,3-benzimidazol-2-yl)methyl]amino}-3-oxopropyl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

S629-0470 Screening compound: N~4~-ethyl-7-(3-{[(1-methyl-1H-1,3-benzimidazol-2-yl)methyl]amino}-3-oxopropyl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide
S629-0470 Screening compound: N~4~-ethyl-7-(3-{[(1-methyl-1H-1,3-benzimidazol-2-yl)methyl]amino}-3-oxopropyl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-0470
N~4~-ethyl-7-(3-{[(1-methyl-1H-1,3-benzimidazol-2-yl)methyl]amino}-3-oxopropyl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-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

S629-0470

Molecular Formula

C24H29N5O3 (C24 H29 N5 O3)

Compound Name

N~4~-ethyl-7-(3-{[(1-methyl-1H-1,3-benzimidazol-2-yl)methyl]amino}-3-oxopropyl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

IUPAC name

n/a

SMILES

CCNC(N1Cc(cc(CCC(NCc2nc(cccc3)c3n2C)=O)cc2)c2OCC1)=O

InChI

InChI=1S/C24H29N5O3/c1-3-25-24(31)29-12-13-32-21-10-8-17(14-18(21)16-29)9-11-23(30)26-15-22-27-19-6-4-5-7-20(19)28(22)2/h4-8,10,14H,3,9,11-13,15-16H2,1-2H3,(H,25,31)(H,26,30)

InChI Key

QXTDAUNMZYDLCP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29015534

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.53

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

2.601

Distribution Coefficient, logD

2.598

Water Solubility, LogSw

-2.99

Polar Surface Area

71.058

Acid Dissociation Constant (pKa)

11.37

Base Dissociation Constant (pKb)

5.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

S629-0470 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S629-0470 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-0470?
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What is the minimum amount of S629-0470 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-0470
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-0470
  • 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 S629-0470 available by request