4896-3632 Screening compound: 2-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-iodophenyl acetate

4896-3632 Screening compound: 2-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-iodophenyl acetate
4896-3632 Screening compound: 2-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-iodophenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3632
2-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-iodophenyl acetate

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

4896-3632

Molecular Formula

C21H17IN4O4S (C21 H17 IN4 O4 S)

Compound Name

2-[7-acetyl-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-iodophenyl acetate

IUPAC name

2-[10-acetyl-5-(methylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]-4-iodophenyl acetate

SMILES

CC(N(C(c(cc(cc1)I)c1OC(C)=O)Oc1n2)c(cccc3)c3-c1nnc2SC)=O

InChI

InChI=1S/C21H17IN4O4S/c1-11(27)26-16-7-5-4-6-14(16)18-19(23-21(31-3)25-24-18)30-20(26)15-10-13(22)8-9-17(15)29-12(2)28/h4-10,20H,1-3H3/t20-/m0/s1

InChI Key

TYWIAWIMQFCZQQ-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD04230480

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

548.36

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.154

Distribution Coefficient, logD

4.154

Water Solubility, LogSw

-4.48

Polar Surface Area

75.477

Acid Dissociation Constant (pKa)

19.96

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

4896-3632 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4896-3632 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3632?
Check Price and Availability of 4896-3632, 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 4896-3632 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3632
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3632
  • 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 4896-3632 available by request