8020-6810 Screening compound: 2,4-diamino-10-anilino-8,8-dimethyl-6-oxo-5-phenyl-5,6,7,8,9,10-hexahydrobenzo[b][1,8]naphthyridin-3-yl cyanide

8020-6810 Screening compound: 2,4-diamino-10-anilino-8,8-dimethyl-6-oxo-5-phenyl-5,6,7,8,9,10-hexahydrobenzo[b][1,8]naphthyridin-3-yl cyanide
8020-6810 Screening compound: 2,4-diamino-10-anilino-8,8-dimethyl-6-oxo-5-phenyl-5,6,7,8,9,10-hexahydrobenzo[b][1,8]naphthyridin-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-6810
2,4-diamino-10-anilino-8,8-dimethyl-6-oxo-5-phenyl-5,6,7,8,9,10-hexahydrobenzo[b][1,8]naphthyridin-3-yl cyanide

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

8020-6810

Molecular Formula

C27H26N6O (C27 H26 N6 O)

Compound Name

2,4-diamino-10-anilino-8,8-dimethyl-6-oxo-5-phenyl-5,6,7,8,9,10-hexahydrobenzo[b][1,8]naphthyridin-3-yl cyanide

IUPAC name

24-diamino-88-dimethyl-6-oxo-5-phenyl-10-(phenylamino)-5H6H7H8H9H10H-cyclohexa[b]18-naphthyridine-3-carbonitrile

SMILES

CC(C)(C1)CC(N(c(nc2N)c(C3c4ccccc4)c(N)c2C#N)Nc2ccccc2)=C3C1=O

InChI

InChI=1S/C27H26N6O/c1-27(2)13-19-22(20(34)14-27)21(16-9-5-3-6-10-16)23-24(29)18(15-28)25(30)31-26(23)33(19)32-17-11-7-4-8-12-17/h3-12,21,32H,13-14H2,1-2H3,(H4,29,30,31)/t21-/m1/s1

InChI Key

LOACIXWVVUTLIF-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD26098520

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.54

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

5.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.048

Distribution Coefficient, logD

4.047

Water Solubility, LogSw

-4.54

Polar Surface Area

94.124

Acid Dissociation Constant (pKa)

14.66

Base Dissociation Constant (pKb)

-0.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.22

8020-6810 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8020-6810 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-6810?
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What is the minimum amount of 8020-6810 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-6810
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-6810
  • 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 8020-6810 available by request