S629-2084 Screening compound: N-(cyclopropylmethyl)-3-[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propanamide

S629-2084 Screening compound: N-(cyclopropylmethyl)-3-[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propanamide
S629-2084 Screening compound: N-(cyclopropylmethyl)-3-[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-2084
N-(cyclopropylmethyl)-3-[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propanamide

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

S629-2084

Molecular Formula

C22H28N4O3 (C22 H28 N4 O3)

Compound Name

N-(cyclopropylmethyl)-3-[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propanamide

IUPAC name

N-(cyclopropylmethyl)-3-[4-(13-dimethyl-1H-pyrazole-5-carbonyl)-2345-tetrahydro-14-benzoxazepin-7-yl]propanamide

SMILES

Cc1nn(C)c(C(N2Cc(cc(CCC(NCC3CC3)=O)cc3)c3OCC2)=O)c1

InChI

InChI=1S/C22H28N4O3/c1-15-11-19(25(2)24-15)22(28)26-9-10-29-20-7-5-16(12-18(20)14-26)6-8-21(27)23-13-17-3-4-17/h5,7,11-12,17H,3-4,6,8-10,13-14H2,1-2H3,(H,23,27)

InChI Key

RTFNWCKFVHJOMU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32225048

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.626

Distribution Coefficient, logD

1.626

Water Solubility, LogSw

-2.33

Polar Surface Area

62.876

Acid Dissociation Constant (pKa)

15.51

Base Dissociation Constant (pKb)

2.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S629-2084 in Drug Discovery

Included in Screening Libraries

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 S629-2084 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-2084?
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What is the minimum amount of S629-2084 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-2084
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-2084
  • 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 S629-2084 available by request