S638-0983 Screening compound: 3-[2-(cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-ethoxyphenyl)urea

S638-0983 Screening compound: 3-[2-(cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-ethoxyphenyl)urea
S638-0983 Screening compound: 3-[2-(cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-ethoxyphenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound S638-0983
3-[2-(cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-ethoxyphenyl)urea

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

S638-0983

Molecular Formula

C20H27N5O3 (C20 H27 N5 O3)

Compound Name

3-[2-(cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-(2-ethoxyphenyl)urea

IUPAC name

3-[2-(cyclopropylmethyl)-3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl]-1-(2-ethoxyphenyl)urea

SMILES

CCOc(cccc1)c1NC(NC(CCC1=NN2CC3CC3)CCN1C2=O)=O

InChI

InChI=1S/C20H27N5O3/c1-2-28-17-6-4-3-5-16(17)22-19(26)21-15-9-10-18-23-25(13-14-7-8-14)20(27)24(18)12-11-15/h3-6,14-15H,2,7-13H2,1H3,(H2,21,22,26)/t15-/m1/s1

InChI Key

QYELZSWCOANYRS-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD32225299

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.816

Distribution Coefficient, logD

2.810

Water Solubility, LogSw

-3.31

Polar Surface Area

73.710

Acid Dissociation Constant (pKa)

12.84

Base Dissociation Constant (pKb)

-1.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.00

S638-0983 in Drug Discovery

Included in Screening Libraries

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

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S638-0983 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S638-0983?
Check Price and Availability of S638-0983, 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 S638-0983 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S638-0983
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S638-0983
  • 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 S638-0983 available by request