1959-0168 Screening compound: 8-(4-bromophenyl)-4-pentyl-5,6,8,8a,9,11a-hexahydro-4H-cyclopenta[c]pyrido[3,2,1-ij]quinoline-2-carboxylic acid

1959-0168 Screening compound: 8-(4-bromophenyl)-4-pentyl-5,6,8,8a,9,11a-hexahydro-4H-cyclopenta[c]pyrido[3,2,1-ij]quinoline-2-carboxylic acid
1959-0168 Screening compound: 8-(4-bromophenyl)-4-pentyl-5,6,8,8a,9,11a-hexahydro-4H-cyclopenta[c]pyrido[3,2,1-ij]quinoline-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 1959-0168
8-(4-bromophenyl)-4-pentyl-5,6,8,8a,9,11a-hexahydro-4H-cyclopenta[c]pyrido[3,2,1-ij]quinoline-2-carboxylic acid

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

1959-0168

Molecular Formula

C27H30BrNO2 (C27 H30 BrNO2)

Compound Name

8-(4-bromophenyl)-4-pentyl-5,6,8,8a,9,11a-hexahydro-4H-cyclopenta[c]pyrido[3,2,1-ij]quinoline-2-carboxylic acid

IUPAC name

15-(4-bromophenyl)-4-pentyl-1-azatetracyclo[7.6.1.0^{516}.0^{1014}]hexadeca-5(16)6811-tetraene-7-carboxylic acid

SMILES

CCCCCC(CC1)c(cc(cc2C3C=CCC33)C(O)=O)c2N1C3c(cc1)ccc1Br

InChI

InChI=1S/C27H30BrNO2/c1-2-3-4-6-17-13-14-29-25(18-9-11-20(28)12-10-18)22-8-5-7-21(22)24-16-19(27(30)31)15-23(17)26(24)29/h5,7,9-12,15-17,21-22,25H,2-4,6,8,13-14H2,1H3,(H,30,31)

InChI Key

SATVLVYEJAZVPV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00981455

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.44

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

8.768

Distribution Coefficient, logD

7.615

Water Solubility, LogSw

-5.47

Polar Surface Area

32.418

Acid Dissociation Constant (pKa)

6.28

Base Dissociation Constant (pKb)

-0.49

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

44.40

1959-0168 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 1959-0168 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1959-0168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1959-0168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1959-0168
  • 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 1959-0168 available by request