4896-3909 Screening compound: 2-{4-[10-bromo-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy}acetic acid

4896-3909 Screening compound: 2-{4-[10-bromo-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy}acetic acid
4896-3909 Screening compound: 2-{4-[10-bromo-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy}acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3909
2-{4-[10-bromo-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy}acetic acid

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

4896-3909

Molecular Formula

C22H21BrN4O4S (C22 H21 BrN4 O4 S)

Compound Name

2-{4-[10-bromo-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy}acetic acid

IUPAC name

2-{4-[14-bromo-5-(butylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]phenoxy}acetic acid

SMILES

CCCCSc1nnc(-c(cc(cc2)Br)c2NC(c(cc2)ccc2OCC(O)=O)O2)c2n1

InChI

InChI=1S/C22H21BrN4O4S/c1-2-3-10-32-22-25-21-19(26-27-22)16-11-14(23)6-9-17(16)24-20(31-21)13-4-7-15(8-5-13)30-12-18(28)29/h4-9,11,20,24H,2-3,10,12H2,1H3,(H,28,29)/t20-/m1/s1

InChI Key

DORRHIPHNSTIQR-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD02326634

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.4

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.272

Distribution Coefficient, logD

1.035

Water Solubility, LogSw

-4.99

Polar Surface Area

88.180

Acid Dissociation Constant (pKa)

3.16

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

4896-3909 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

KRAS-Targeted Library (16000 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
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-3909 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3909?
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What is the minimum amount of 4896-3909 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3909
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3909
  • 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 4896-3909 available by request