4896-4204 Screening compound: N-{4-[10-bromo-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl}-N,N-dimethylamine

4896-4204 Screening compound: N-{4-[10-bromo-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl}-N,N-dimethylamine
4896-4204 Screening compound: N-{4-[10-bromo-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl}-N,N-dimethylamine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4204
N-{4-[10-bromo-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl}-N,N-dimethylamine

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

4896-4204

Molecular Formula

C21H22BrN5OS (C21 H22 BrN5 OS)

Compound Name

N-{4-[10-bromo-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl}-N,N-dimethylamine

IUPAC name

4-[14-bromo-5-(propylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]-NN-dimethylaniline

SMILES

CCCSc1nnc(-c(cc(cc2)Br)c2NC(c(cc2)ccc2N(C)C)O2)c2n1

InChI

InChI=1S/C21H22BrN5OS/c1-4-11-29-21-24-20-18(25-26-21)16-12-14(22)7-10-17(16)23-19(28-20)13-5-8-15(9-6-13)27(2)3/h5-10,12,19,23H,4,11H2,1-3H3/t19-/m1/s1

InChI Key

DPYWLKTWJLMHFQ-LJQANCHMSA-N

MDL Number (MFCD)

MFCD02222402

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.388

Distribution Coefficient, logD

5.379

Water Solubility, LogSw

-5.49

Polar Surface Area

55.102

Acid Dissociation Constant (pKa)

17.80

Base Dissociation Constant (pKb)

8.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

4896-4204 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4896-4204 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4204?
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What is the minimum amount of 4896-4204 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4204
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4204
  • 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 4896-4204 available by request