4896-3637 Screening compound: 1-[3-(methylsulfanyl)-6-(6-nitro-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

4896-3637 Screening compound: 1-[3-(methylsulfanyl)-6-(6-nitro-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
4896-3637 Screening compound: 1-[3-(methylsulfanyl)-6-(6-nitro-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3637
1-[3-(methylsulfanyl)-6-(6-nitro-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

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

4896-3637

Molecular Formula

C20H15N5O6S (C20 H15 N5 O6 S)

Compound Name

1-[3-(methylsulfanyl)-6-(6-nitro-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

IUPAC name

1-[5-(methylsulfanyl)-9-(6-nitro-2H-13-benzodioxol-5-yl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-10-yl]ethan-1-one

SMILES

CC(N(C(c(cc1OCOc1c1)c1[N+]([O-])=O)Oc1n2)c(cccc3)c3-c1nnc2SC)=O

InChI

InChI=1S/C20H15N5O6S/c1-10(26)24-13-6-4-3-5-11(13)17-18(21-20(32-2)23-22-17)31-19(24)12-7-15-16(30-9-29-15)8-14(12)25(27)28/h3-8,19H,9H2,1-2H3/t19-/m0/s1

InChI Key

FOMOLHRLWLHOBN-IBGZPJMESA-N

MDL Number (MFCD)

MFCD01929810

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.44

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.849

Distribution Coefficient, logD

2.849

Water Solubility, LogSw

-3.65

Polar Surface Area

104.835

Acid Dissociation Constant (pKa)

19.62

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

4896-3637 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4896-3637 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3637?
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What is the minimum amount of 4896-3637 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3637
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3637
  • 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 4896-3637 available by request