S629-0626 Screening compound: 7-(2-{[(oxolan-2-yl)methyl]carbamoyl}ethyl)-N-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

S629-0626 Screening compound: 7-(2-{[(oxolan-2-yl)methyl]carbamoyl}ethyl)-N-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
S629-0626 Screening compound: 7-(2-{[(oxolan-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 S629-0626
7-(2-{[(oxolan-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

S629-0626

Molecular Formula

C21H31N3O4 (C21 H31 N3 O4)

Compound Name

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

IUPAC name

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

SMILES

CC(C)NC(N1Cc(cc(CCC(NCC2OCCC2)=O)cc2)c2OCC1)=O

InChI

InChI=1S/C21H31N3O4/c1-15(2)23-21(26)24-9-11-28-19-7-5-16(12-17(19)14-24)6-8-20(25)22-13-18-4-3-10-27-18/h5,7,12,15,18H,3-4,6,8-11,13-14H2,1-2H3,(H,22,25)(H,23,26)/t18-/m1/s1

InChI Key

GDGUQJFLOZETCF-GOSISDBHSA-N

MDL Number (MFCD)

MFCD31991754

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.789

Distribution Coefficient, logD

1.789

Water Solubility, LogSw

-2.49

Polar Surface Area

67.074

Acid Dissociation Constant (pKa)

13.79

Base Dissociation Constant (pKb)

2.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.90

S629-0626 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S629-0626 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-0626?
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What is the minimum amount of S629-0626 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-0626
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-0626
  • 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 S629-0626 available by request