8018-7166 Screening compound: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-{[5-(4-fluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

8018-7166 Screening compound: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-{[5-(4-fluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
8018-7166 Screening compound: N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-{[5-(4-fluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-7166
N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-{[5-(4-fluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

8018-7166

Molecular Formula

C31H30FN5O5S (C31 H30 FN5 O5 S)

Compound Name

N-{2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl}-2-{[5-(4-fluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

IUPAC name

N-{2-[(67-dimethoxyisoquinolin-1-yl)methyl]-45-dimethoxyphenyl}-2-{[5-(4-fluorophenyl)-4-methyl-4H-124-triazol-3-yl]sulfanyl}acetamide

SMILES

Cn1c(SCC(Nc(cc2OC)c(Cc(c3c4)nccc3cc(OC)c4OC)cc2OC)=O)nnc1-c(cc1)ccc1F

InChI

InChI=1S/C31H30FN5O5S/c1-37-30(18-6-8-21(32)9-7-18)35-36-31(37)43-17-29(38)34-23-16-28(42-5)26(40-3)14-20(23)12-24-22-15-27(41-4)25(39-2)13-19(22)10-11-33-24/h6-11,13-16H,12,17H2,1-5H3,(H,34,38)

InChI Key

NNGLLZVVIDEGKM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08142686

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

603.67

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.097

Distribution Coefficient, logD

4.089

Water Solubility, LogSw

-4.13

Polar Surface Area

87.794

Acid Dissociation Constant (pKa)

11.83

Base Dissociation Constant (pKb)

5.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.60

8018-7166 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with 8018-7166 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-7166?
Check Price and Availability of 8018-7166, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8018-7166 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-7166
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-7166
  • 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 8018-7166 available by request