8006-4489 Screening compound: (1S,2S,3aR)-7-chloro-2-phenyl-1-(3-thienylcarbonyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile

8006-4489 Screening compound: (1S,2S,3aR)-7-chloro-2-phenyl-1-(3-thienylcarbonyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile
8006-4489 Screening compound: (1S,2S,3aR)-7-chloro-2-phenyl-1-(3-thienylcarbonyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-4489
(1S,2S,3aR)-7-chloro-2-phenyl-1-(3-thienylcarbonyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile

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

8006-4489

Molecular Formula

C25H16ClN3OS (C25 H16 ClN3 OS)

Compound Name

(1S,2S,3aR)-7-chloro-2-phenyl-1-(3-thienylcarbonyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile

IUPAC name

(1S2S3aR)-7-chloro-2-phenyl-1-(thiophene-3-carbonyl)-1H2H3H3aH-pyrrolo[12-a]quinoline-33-dicarbonitrile

SMILES

N#CC([C@@H]([C@H]1C(c2cscc2)=O)c2ccccc2)([C@@H](C=C2)N1c(cc1)c2cc1Cl)C#N

InChI

InChI=1S/C25H16ClN3OS/c26-19-7-8-20-17(12-19)6-9-21-25(14-27,15-28)22(16-4-2-1-3-5-16)23(29(20)21)24(30)18-10-11-31-13-18/h1-13,21-23H/t21-,22-,23-/m0/s1

InChI Key

UBBBVGJLBBETIZ-VABKMULXSA-N

MDL Number (MFCD)

MFCD00825156

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.94

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.549

Distribution Coefficient, logD

5.408

Water Solubility, LogSw

-6.14

Polar Surface Area

50.830

Acid Dissociation Constant (pKa)

7.82

Base Dissociation Constant (pKb)

-8.93

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

16.00

8006-4489 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8006-4489 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-4489?
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What is the minimum amount of 8006-4489 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-4489
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-4489
  • 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 8006-4489 available by request