D731-0702 Screening compound: 9'-chloro-2'-(3-methoxyphenyl)-1-methyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]

D731-0702 Screening compound: 9'-chloro-2'-(3-methoxyphenyl)-1-methyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]
D731-0702 Screening compound: 9'-chloro-2'-(3-methoxyphenyl)-1-methyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine] alternative view

Chemical Structure Depiction of ChemDiv screening compound D731-0702
9'-chloro-2'-(3-methoxyphenyl)-1-methyl-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

D731-0702

Molecular Formula

C22H24ClN3O2 (C22 H24 ClN3 O2)

Compound Name

9'-chloro-2'-(3-methoxyphenyl)-1-methyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]

IUPAC name

12'-chloro-4'-(3-methoxyphenyl)-1-methyl-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=C2c2cc(OC)ccc2)Oc(cc2)c1cc2Cl

InChI

InChI=1S/C22H24ClN3O2/c1-25-10-8-22(9-11-25)26-20(18-13-16(23)6-7-21(18)28-22)14-19(24-26)15-4-3-5-17(12-15)27-2/h3-7,12-13,20H,8-11,14H2,1-2H3/t20-/m0/s1

InChI Key

NTSJSSBJUDPIIE-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD06640496

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.9

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.439

Distribution Coefficient, logD

2.902

Water Solubility, LogSw

-4.74

Polar Surface Area

31.872

Acid Dissociation Constant (pKa)

17.22

Base Dissociation Constant (pKb)

8.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

D731-0702 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 D731-0702 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D731-0702?
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What is the minimum amount of D731-0702 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D731-0702
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D731-0702
  • 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 D731-0702 available by request