4896-5045 Screening compound: 3-(allylsulfanyl)-10-bromo-6-(3,4-dimethoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-5045 Screening compound: 3-(allylsulfanyl)-10-bromo-6-(3,4-dimethoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-5045 Screening compound: 3-(allylsulfanyl)-10-bromo-6-(3,4-dimethoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-5045
3-(allylsulfanyl)-10-bromo-6-(3,4-dimethoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

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

4896-5045

Molecular Formula

C21H19BrN4O3S (C21 H19 BrN4 O3 S)

Compound Name

3-(allylsulfanyl)-10-bromo-6-(3,4-dimethoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

14-bromo-9-(34-dimethoxyphenyl)-5-(prop-2-en-1-ylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

COc(ccc(C1Oc2nc(SCC=C)nnc2-c(cc(cc2)Br)c2N1)c1)c1OC

InChI

InChI=1S/C21H19BrN4O3S/c1-4-9-30-21-24-20-18(25-26-21)14-11-13(22)6-7-15(14)23-19(29-20)12-5-8-16(27-2)17(10-12)28-3/h4-8,10-11,19,23H,1,9H2,2-3H3/t19-/m1/s1

InChI Key

XITIGDSULOBCRT-LJQANCHMSA-N

MDL Number (MFCD)

MFCD03271293

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.856

Distribution Coefficient, logD

4.856

Water Solubility, LogSw

-4.70

Polar Surface Area

67.558

Acid Dissociation Constant (pKa)

17.80

Base Dissociation Constant (pKb)

-0.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

4896-5045 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-5045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-5045?
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What is the minimum amount of 4896-5045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-5045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-5045
  • 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 4896-5045 available by request