S638-0166 Screening compound: 2-(6-CHLORO-2-OXO-2,3-DIHYDRO-1,3-BENZOXAZOL-3-YL)-N-{3-OXO-2H,3H,5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-7-YL}ACETAMIDE

S638-0166 Screening compound: 2-(6-CHLORO-2-OXO-2,3-DIHYDRO-1,3-BENZOXAZOL-3-YL)-N-{3-OXO-2H,3H,5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-7-YL}ACETAMIDE
S638-0166 Screening compound: 2-(6-CHLORO-2-OXO-2,3-DIHYDRO-1,3-BENZOXAZOL-3-YL)-N-{3-OXO-2H,3H,5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-7-YL}ACETAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound S638-0166
2-(6-CHLORO-2-OXO-2,3-DIHYDRO-1,3-BENZOXAZOL-3-YL)-N-{3-OXO-2H,3H,5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-7-YL}ACETAMIDE

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

S638-0166

Molecular Formula

C16H16ClN5O4 (C16 H16 ClN5 O4)

Compound Name

2-(6-CHLORO-2-OXO-2,3-DIHYDRO-1,3-BENZOXAZOL-3-YL)-N-{3-OXO-2H,3H,5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-7-YL}ACETAMIDE

IUPAC name

2-(6-chloro-2-oxo-23-dihydro-13-benzoxazol-3-yl)-N-{3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl}acetamide

SMILES

O=C(CN(c(ccc(Cl)c1)c1O1)C1=O)NC(CCC1=NN2)CCN1C2=O

InChI

InChI=1S/C16H16ClN5O4/c17-9-1-3-11-12(7-9)26-16(25)22(11)8-14(23)18-10-2-4-13-19-20-15(24)21(13)6-5-10/h1,3,7,10H,2,4-6,8H2,(H,18,23)(H,20,24)/t10-/m0/s1

InChI Key

HSNKPKWUHDZJCI-JTQLQIEISA-N

MDL Number (MFCD)

MFCD29013681

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.79

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.650

Distribution Coefficient, logD

1.643

Water Solubility, LogSw

-2.77

Polar Surface Area

88.950

Acid Dissociation Constant (pKa)

9.22

Base Dissociation Constant (pKb)

5.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

S638-0166 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)

Beyond the Flatland Library sp3 enriched (92988 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S638-0166 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S638-0166?
Check Price and Availability of S638-0166, 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 S638-0166 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S638-0166
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S638-0166
  • 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 S638-0166 available by request