SC76-0040 Screening compound: (1aS,7bS)-3-{2-[4-(3,4-dimethylbenzyl)piperazino]-2-oxoethyl}-1a-(hydroxymethyl)-1,1a,3,7b-tetrahydro-2H-cyclopropa[c]quinolin-2-one

SC76-0040 Screening compound: (1aS,7bS)-3-{2-[4-(3,4-dimethylbenzyl)piperazino]-2-oxoethyl}-1a-(hydroxymethyl)-1,1a,3,7b-tetrahydro-2H-cyclopropa[c]quinolin-2-one
SC76-0040 Screening compound: (1aS,7bS)-3-{2-[4-(3,4-dimethylbenzyl)piperazino]-2-oxoethyl}-1a-(hydroxymethyl)-1,1a,3,7b-tetrahydro-2H-cyclopropa[c]quinolin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SC76-0040
(1aS,7bS)-3-{2-[4-(3,4-dimethylbenzyl)piperazino]-2-oxoethyl}-1a-(hydroxymethyl)-1,1a,3,7b-tetrahydro-2H-cyclopropa[c]quinolin-2-one

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

SC76-0040

Molecular Formula

C26H31N3O3 (C26 H31 N3 O3)

Compound Name

(1aS,7bS)-3-{2-[4-(3,4-dimethylbenzyl)piperazino]-2-oxoethyl}-1a-(hydroxymethyl)-1,1a,3,7b-tetrahydro-2H-cyclopropa[c]quinolin-2-one

IUPAC name

(1aS7bS)-3-(2-{4-[(34-dimethylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1a-(hydroxymethyl)-1H1aH2H3H7bH-cyclopropa[c]quinolin-2-one

SMILES

Cc1c(C)cc(CN(CC2)CCN2C(CN(C([C@]2(CO)[C@H]3C2)=O)c2c3cccc2)=O)cc1

InChI

InChI=1S/C26H31N3O3/c1-18-7-8-20(13-19(18)2)15-27-9-11-28(12-10-27)24(31)16-29-23-6-4-3-5-21(23)22-14-26(22,17-30)25(29)32/h3-8,13,22,30H,9-12,14-17H2,1-2H3/t22-,26+/m0/s1

InChI Key

VFMWACDRSMFRFH-BKMJKUGQSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.55

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.415

Distribution Coefficient, logD

2.316

Water Solubility, LogSw

-2.64

Polar Surface Area

52.641

Acid Dissociation Constant (pKa)

16.63

Base Dissociation Constant (pKb)

6.81

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

46.15

SC76-0040 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS BBB Library (22607 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with SC76-0040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SC76-0040?
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What is the minimum amount of SC76-0040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SC76-0040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SC76-0040
  • 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 SC76-0040 available by request