4896-5154 Screening compound: 4-bromo-3-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate

4896-5154 Screening compound: 4-bromo-3-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate
4896-5154 Screening compound: 4-bromo-3-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-5154
4-bromo-3-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate

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

4896-5154

Molecular Formula

C23H21BrN4O4S (C23 H21 BrN4 O4 S)

Compound Name

4-bromo-3-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl propionate

IUPAC name

4-bromo-3-[5-(methylsulfanyl)-10-propanoyl-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]phenyl propanoate

SMILES

CCC(N(C(c(cc(cc1)OC(CC)=O)c1Br)Oc1n2)c(cccc3)c3-c1nnc2SC)=O

InChI

InChI=1S/C23H21BrN4O4S/c1-4-18(29)28-17-9-7-6-8-14(17)20-21(25-23(33-3)27-26-20)32-22(28)15-12-13(10-11-16(15)24)31-19(30)5-2/h6-12,22H,4-5H2,1-3H3/t22-/m0/s1

InChI Key

WWDPXORCZFBKTL-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD03080363

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.41

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.596

Distribution Coefficient, logD

4.596

Water Solubility, LogSw

-4.56

Polar Surface Area

73.698

Acid Dissociation Constant (pKa)

20.93

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.10

4896-5154 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 4896-5154 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-5154?
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What is the minimum amount of 4896-5154 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-5154
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-5154
  • 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 4896-5154 available by request