SC54-0209 Screening compound: 1-[(3aR,7aR)-2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dimethyl-4-isoxazolyl)-1-propanone

SC54-0209 Screening compound: 1-[(3aR,7aR)-2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dimethyl-4-isoxazolyl)-1-propanone
SC54-0209 Screening compound: 1-[(3aR,7aR)-2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dimethyl-4-isoxazolyl)-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SC54-0209
1-[(3aR,7aR)-2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dimethyl-4-isoxazolyl)-1-propanone

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

SC54-0209

Molecular Formula

C25H31N5O3 (C25 H31 N5 O3)

Compound Name

1-[(3aR,7aR)-2-benzyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-3-(3,5-dimethyl-4-isoxazolyl)-1-propanone

IUPAC name

1-[(3aR7aR)-2-benzyl-7a-(5-methyl-134-oxadiazol-2-yl)-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]-3-(35-dimethyl-12-oxazol-4-yl)propan-1-one

SMILES

Cc1noc(C)c1CCC(N(CC1)C[C@H](CN(Cc2ccccc2)C2)[C@]12c1nnc(C)o1)=O

InChI

InChI=1S/C25H31N5O3/c1-17-22(18(2)33-28-17)9-10-23(31)30-12-11-25(24-27-26-19(3)32-24)16-29(14-21(25)15-30)13-20-7-5-4-6-8-20/h4-8,21H,9-16H2,1-3H3/t21-,25+/m0/s1

InChI Key

VPHUKBDGTWLVSX-SQJMNOBHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.994

Distribution Coefficient, logD

-1.238

Water Solubility, LogSw

-2.02

Polar Surface Area

71.768

Acid Dissociation Constant (pKa)

22.33

Base Dissociation Constant (pKb)

10.63

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.00

SC54-0209 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SC54-0209 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SC54-0209?
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What is the minimum amount of SC54-0209 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SC54-0209
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SC54-0209
  • 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 SC54-0209 available by request