5793-0119 Screening compound: 9'-bromo-2'-phenyl-1',10b'-dihydrospiro[cyclohexane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine]

5793-0119 Screening compound: 9'-bromo-2'-phenyl-1',10b'-dihydrospiro[cyclohexane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine]
5793-0119 Screening compound: 9'-bromo-2'-phenyl-1',10b'-dihydrospiro[cyclohexane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine] alternative view

Chemical Structure Depiction of ChemDiv screening compound 5793-0119
9'-bromo-2'-phenyl-1',10b'-dihydrospiro[cyclohexane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine]

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

5793-0119

Molecular Formula

C21H21BrN2O (C21 H21 BrN2 O)

Compound Name

9'-bromo-2'-phenyl-1',10b'-dihydrospiro[cyclohexane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine]

IUPAC name

12'-bromo-4'-phenyl-8'-oxa-5'6'-diazaspiro[cyclohexane-17'-tricyclo[7.4.0.0^{26}]tridecane]-1'(9')4'10'12'-tetraene

SMILES

Brc(cc1)cc(C2C3)c1OC1(CCCCC1)N2N=C3c1ccccc1

InChI

InChI=1S/C21H21BrN2O/c22-16-9-10-20-17(13-16)19-14-18(15-7-3-1-4-8-15)23-24(19)21(25-20)11-5-2-6-12-21/h1,3-4,7-10,13,19H,2,5-6,11-12,14H2/t19-/m0/s1

InChI Key

YOHNSHGESHQVNS-IBGZPJMESA-N

MDL Number (MFCD)

MFCD01542518

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.31

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.952

Distribution Coefficient, logD

5.952

Water Solubility, LogSw

-6.05

Polar Surface Area

20.852

Acid Dissociation Constant (pKa)

17.22

Base Dissociation Constant (pKb)

4.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

5793-0119 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 5793-0119 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5793-0119?
Check Price and Availability of 5793-0119, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5793-0119 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5793-0119
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5793-0119
  • 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 5793-0119 available by request