8012-5825 Screening compound: 2-chloro-1-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)-1-ethanone

8012-5825 Screening compound: 2-chloro-1-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)-1-ethanone
8012-5825 Screening compound: 2-chloro-1-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5825
2-chloro-1-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)-1-ethanone

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

8012-5825

Molecular Formula

C15H19ClN2O (C15 H19 ClN2 O)

Compound Name

2-chloro-1-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)-1-ethanone

IUPAC name

2-chloro-1-{28-dimethyl-1H2H3H4H4aH5H9bH-pyrido[43-b]indol-5-yl}ethan-1-one

SMILES

Cc(cc1)cc(C2C3CCN(C)C2)c1N3C(CCl)=O

InChI

InChI=1S/C15H19ClN2O/c1-10-3-4-13-11(7-10)12-9-17(2)6-5-14(12)18(13)15(19)8-16/h3-4,7,12,14H,5-6,8-9H2,1-2H3

InChI Key

NYTALCTUPGWLQZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01002904

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

278.78

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

1.316

Distribution Coefficient, logD

-0.420

Water Solubility, LogSw

-2.24

Polar Surface Area

17.935

Acid Dissociation Constant (pKa)

20.70

Base Dissociation Constant (pKb)

9.13

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

53.30

8012-5825 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 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
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-5825 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5825?
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What is the minimum amount of 8012-5825 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5825
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5825
  • 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 8012-5825 available by request