S638-0117 Screening compound: 2,4-dimethyl-N~5~-(3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1,3-thiazole-5-carboxamide

S638-0117 Screening compound: 2,4-dimethyl-N~5~-(3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1,3-thiazole-5-carboxamide
S638-0117 Screening compound: 2,4-dimethyl-N~5~-(3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1,3-thiazole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S638-0117
2,4-dimethyl-N~5~-(3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1,3-thiazole-5-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

S638-0117

Molecular Formula

C13H17N5O2S (C13 H17 N5 O2 S)

Compound Name

2,4-dimethyl-N~5~-(3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1,3-thiazole-5-carboxamide

IUPAC name

24-dimethyl-N-{3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl}-13-thiazole-5-carboxamide

SMILES

Cc1c(C(NC(CCC2=NN3)CCN2C3=O)=O)sc(C)n1

InChI

InChI=1S/C13H17N5O2S/c1-7-11(21-8(2)14-7)12(19)15-9-3-4-10-16-17-13(20)18(10)6-5-9/h9H,3-6H2,1-2H3,(H,15,19)(H,17,20)/t9-/m0/s1

InChI Key

NKDCIKJNKQBJLJ-VIFPVBQESA-N

MDL Number (MFCD)

MFCD29013755

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

307.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.291

Distribution Coefficient, logD

1.284

Water Solubility, LogSw

-2.09

Polar Surface Area

76.452

Acid Dissociation Constant (pKa)

9.22

Base Dissociation Constant (pKb)

5.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

53.85

S638-0117 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S638-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S638-0117?
Check Price and Availability of S638-0117, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S638-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S638-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S638-0117
  • 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 S638-0117 available by request