4896-4037 Screening compound: 10'-bromo-3'-(ethylthio)-7'H-spiro[cyclopentane-1,6'-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]

4896-4037 Screening compound: 10'-bromo-3'-(ethylthio)-7'H-spiro[cyclopentane-1,6'-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]
4896-4037 Screening compound: 10'-bromo-3'-(ethylthio)-7'H-spiro[cyclopentane-1,6'-[1,2,4]triazino[5,6-d][3,1]benzoxazepine] alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4037
10'-bromo-3'-(ethylthio)-7'H-spiro[cyclopentane-1,6'-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]

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

4896-4037

Molecular Formula

C16H17BrN4OS (C16 H17 BrN4 OS)

Compound Name

10'-bromo-3'-(ethylthio)-7'H-spiro[cyclopentane-1,6'-[1,2,4]triazino[5,6-d][3,1]benzoxazepine]

IUPAC name

14'-bromo-5'-(ethylsulfanyl)-8'-oxa-3'4'6'10'-tetraazaspiro[cyclopentane-19'-tricyclo[9.4.0.0^{27}]pentadecane]-1'(11')2'(7')3'5'12'14'-hexaene

SMILES

CCSc1nnc(-c(cc(cc2)Br)c2NC2(CCCC2)O2)c2n1

InChI

InChI=1S/C16H17BrN4OS/c1-2-23-15-18-14-13(20-21-15)11-9-10(17)5-6-12(11)19-16(22-14)7-3-4-8-16/h5-6,9,19H,2-4,7-8H2,1H3

InChI Key

YYHPGDHOVDJPLS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02071236

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.31

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.414

Distribution Coefficient, logD

4.414

Water Solubility, LogSw

-4.38

Polar Surface Area

51.770

Acid Dissociation Constant (pKa)

20.20

Base Dissociation Constant (pKb)

5.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.80

4896-4037 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-4037 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4037?
Check Price and Availability of 4896-4037, 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 4896-4037 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4037
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4037
  • 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 4896-4037 available by request