S638-0936 Screening compound: N~2~-[2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-5-(1H-1,2,4-triazol-1-ylmethyl)-2-furamide

S638-0936 Screening compound: N~2~-[2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-5-(1H-1,2,4-triazol-1-ylmethyl)-2-furamide
S638-0936 Screening compound: N~2~-[2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-5-(1H-1,2,4-triazol-1-ylmethyl)-2-furamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S638-0936
N~2~-[2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-5-(1H-1,2,4-triazol-1-ylmethyl)-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

S638-0936

Molecular Formula

C19H23N7O3 (C19 H23 N7 O3)

Compound Name

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

IUPAC name

N-[2-(cyclopropylmethyl)-3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl]-5-[(1H-124-triazol-1-yl)methyl]furan-2-carboxamide

SMILES

O=C(c1ccc(Cn2ncnc2)o1)NC(CCC1=NN2CC3CC3)CCN1C2=O

InChI

InChI=1S/C19H23N7O3/c27-18(16-5-4-15(29-16)10-24-12-20-11-21-24)22-14-3-6-17-23-26(9-13-1-2-13)19(28)25(17)8-7-14/h4-5,11-14H,1-3,6-10H2,(H,22,27)/t14-/m1/s1

InChI Key

WDUFUHUMGFBDMD-CQSZACIVSA-N

MDL Number (MFCD)

MFCD29017531

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.999

Distribution Coefficient, logD

0.993

Water Solubility, LogSw

-1.75

Polar Surface Area

90.804

Acid Dissociation Constant (pKa)

15.42

Base Dissociation Constant (pKb)

-1.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.63

S638-0936 in Drug Discovery

Included in Screening Libraries

Angiogenesis library (14822 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)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S638-0936 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S638-0936?
Check Price and Availability of S638-0936, 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 S638-0936 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S638-0936
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S638-0936
  • 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 S638-0936 available by request