S636-4965 Screening compound: 7-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

S636-4965 Screening compound: 7-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
S636-4965 Screening compound: 7-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S636-4965
7-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-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

S636-4965

Molecular Formula

C13H17N5O3 (C13 H17 N5 O3)

Compound Name

7-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

IUPAC name

7-[2-(35-dimethyl-12-oxazol-4-yl)acetyl]-2H3H5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-3-one

SMILES

Cc1noc(C)c1CC(N(CCC1=NN2)CCN1C2=O)=O

InChI

InChI=1S/C13H17N5O3/c1-8-10(9(2)21-16-8)7-12(19)17-4-3-11-14-15-13(20)18(11)6-5-17/h3-7H2,1-2H3,(H,15,20)

InChI Key

WHKRZXVNPICAJJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29013676

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

291.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.215

Distribution Coefficient, logD

0.208

Water Solubility, LogSw

-0.43

Polar Surface Area

80.084

Acid Dissociation Constant (pKa)

9.22

Base Dissociation Constant (pKb)

1.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

53.85

S636-4965 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 compounds)

NOTUM (Wnt signaling) Library (3881 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with S636-4965 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S636-4965?
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What is the minimum amount of S636-4965 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S636-4965
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S636-4965
  • 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 S636-4965 available by request