D731-0701 Screening compound: 9'-bromo-1-methyl-2'-phenyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]

D731-0701 Screening compound: 9'-bromo-1-methyl-2'-phenyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]
D731-0701 Screening compound: 9'-bromo-1-methyl-2'-phenyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine] alternative view

Chemical Structure Depiction of ChemDiv screening compound D731-0701
9'-bromo-1-methyl-2'-phenyl-1',10b'-dihydrospiro[piperidine-4,5'-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

D731-0701

Molecular Formula

C21H22BrN3O (C21 H22 BrN3 O)

Compound Name

9'-bromo-1-methyl-2'-phenyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]

IUPAC name

12'-bromo-1-methyl-4'-phenyl-8'-oxa-5'6'-diazaspiro[piperidine-47'-tricyclo[7.4.0.0^{26}]tridecane]-1'(9')4'10'12'-tetraene

SMILES

CN(CC1)CCC1(N(C1C2)N=C2c2ccccc2)Oc(cc2)c1cc2Br

InChI

InChI=1S/C21H22BrN3O/c1-24-11-9-21(10-12-24)25-19(17-13-16(22)7-8-20(17)26-21)14-18(23-25)15-5-3-2-4-6-15/h2-8,13,19H,9-12,14H2,1H3/t19-/m0/s1

InChI Key

HWUDVBHHSWCXAL-IBGZPJMESA-N

MDL Number (MFCD)

MFCD02236580

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.33

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.426

Distribution Coefficient, logD

2.888

Water Solubility, LogSw

-4.40

Polar Surface Area

24.328

Acid Dissociation Constant (pKa)

17.22

Base Dissociation Constant (pKb)

8.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

D731-0701 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

CNS Annotated Library (688 compounds)

CNS targets activity set (6557 compounds)

Human GPCR Annotated Library (5539 compounds)

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 D731-0701 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D731-0701?
Check Price and Availability of D731-0701, 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 D731-0701 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D731-0701
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D731-0701
  • 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 D731-0701 available by request