S638-0031 Screening compound: 5-bromo-N~2~-(3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-furamide

S638-0031 Screening compound: 5-bromo-N~2~-(3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-furamide
S638-0031 Screening compound: 5-bromo-N~2~-(3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-furamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S638-0031
5-bromo-N~2~-(3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-furamide

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

S638-0031

Molecular Formula

C12H13BrN4O3 (C12 H13 BrN4 O3)

Compound Name

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

IUPAC name

5-bromo-N-{3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl}furan-2-carboxamide

SMILES

O=C(c(o1)ccc1Br)NC(CCC1=NN2)CCN1C2=O

InChI

InChI=1S/C12H13BrN4O3/c13-9-3-2-8(20-9)11(18)14-7-1-4-10-15-16-12(19)17(10)6-5-7/h2-3,7H,1,4-6H2,(H,14,18)(H,16,19)/t7-/m0/s1

InChI Key

PAGHILNNOYXERJ-ZETCQYMHSA-N

MDL Number (MFCD)

MFCD29013987

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.16

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

1.537

Distribution Coefficient, logD

1.531

Water Solubility, LogSw

-2.00

Polar Surface Area

74.990

Acid Dissociation Constant (pKa)

9.22

Base Dissociation Constant (pKb)

5.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.67

S638-0031 in Drug Discovery

Included in Screening Libraries

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 S638-0031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S638-0031?
Check Price and Availability of S638-0031, 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 S638-0031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S638-0031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S638-0031
  • 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 S638-0031 available by request