S629-2651 Screening compound: 3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-(morpholin-4-yl)propan-1-one

S629-2651 Screening compound: 3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-(morpholin-4-yl)propan-1-one
S629-2651 Screening compound: 3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-(morpholin-4-yl)propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-2651
3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-(morpholin-4-yl)propan-1-one

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

S629-2651

Molecular Formula

C21H25N3O5 (C21 H25 N3 O5)

Compound Name

3-[4-(4-methyl-1,3-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-(morpholin-4-yl)propan-1-one

IUPAC name

3-[4-(4-methyl-13-oxazole-5-carbonyl)-2345-tetrahydro-14-benzoxazepin-7-yl]-1-(morpholin-4-yl)propan-1-one

SMILES

Cc1c(C(N2Cc(cc(CCC(N3CCOCC3)=O)cc3)c3OCC2)=O)ocn1

InChI

InChI=1S/C21H25N3O5/c1-15-20(29-14-22-15)21(26)24-8-11-28-18-4-2-16(12-17(18)13-24)3-5-19(25)23-6-9-27-10-7-23/h2,4,12,14H,3,5-11,13H2,1H3

InChI Key

VTAAMEPMHTVZNL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31963164

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.988

Distribution Coefficient, logD

0.988

Water Solubility, LogSw

-1.98

Polar Surface Area

67.774

Acid Dissociation Constant (pKa)

23.24

Base Dissociation Constant (pKb)

1.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.62

S629-2651 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 S629-2651 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-2651?
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What is the minimum amount of S629-2651 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-2651
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-2651
  • 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 S629-2651 available by request