4896-4699 Screening compound: 1-[6-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-butanone

4896-4699 Screening compound: 1-[6-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-butanone
4896-4699 Screening compound: 1-[6-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-butanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4699
1-[6-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-butanone

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

4896-4699

Molecular Formula

C25H23ClN6O2S (C25 H23 ClN6 O2 S)

Compound Name

1-[6-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-butanone

IUPAC name

1-[9-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-5-(methylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-10-yl]butan-1-one

SMILES

CCCC(N(C(c(c(C)nn1-c2ccccc2)c1Cl)Oc1n2)c(cccc3)c3-c1nnc2SC)=O

InChI

InChI=1S/C25H23ClN6O2S/c1-4-10-19(33)31-18-14-9-8-13-17(18)21-23(27-25(35-3)29-28-21)34-24(31)20-15(2)30-32(22(20)26)16-11-6-5-7-12-16/h5-9,11-14,24H,4,10H2,1-3H3/t24-/m0/s1

InChI Key

MNIQVFVIDUOVFP-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD03080482

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.02

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.725

Distribution Coefficient, logD

4.725

Water Solubility, LogSw

-4.87

Polar Surface Area

68.443

Acid Dissociation Constant (pKa)

17.25

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.00

4896-4699 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Recognition Elements PPI Library (24135 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 4896-4699 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4699?
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What is the minimum amount of 4896-4699 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4699
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4699
  • 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 4896-4699 available by request