V003-7742 Screening compound: N-benzyl-2-({[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)-1,3-thiazole-4-carboxamide

V003-7742 Screening compound: N-benzyl-2-({[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)-1,3-thiazole-4-carboxamide
V003-7742 Screening compound: N-benzyl-2-({[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)-1,3-thiazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V003-7742
N-benzyl-2-({[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)-1,3-thiazole-4-carboxamide

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

V003-7742

Molecular Formula

C32H32FN3O3S (C32 H32 FN3 O3 S)

Compound Name

N-benzyl-2-({[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)-1,3-thiazole-4-carboxamide

IUPAC name

N-benzyl-2-({[2-(22-dimethylpropanoyl)-1-(3-fluorophenyl)-1234-tetrahydroisoquinolin-7-yl]oxy}methyl)-13-thiazole-4-carboxamide

SMILES

CC(C)(C)C(N(CC1)C(c2cc(F)ccc2)c2c1ccc(OCc1nc(C(NCc3ccccc3)=O)cs1)c2)=O

InChI

InChI=1S/C32H32FN3O3S/c1-32(2,3)31(38)36-15-14-22-12-13-25(17-26(22)29(36)23-10-7-11-24(33)16-23)39-19-28-35-27(20-40-28)30(37)34-18-21-8-5-4-6-9-21/h4-13,16-17,20,29H,14-15,18-19H2,1-3H3,(H,34,37)/t29-/m0/s1

InChI Key

MURORDOLLGCLLL-LJAQVGFWSA-N

MDL Number (MFCD)

MFCD19916590

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

557.69

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.650

Distribution Coefficient, logD

6.650

Water Solubility, LogSw

-5.72

Polar Surface Area

58.275

Acid Dissociation Constant (pKa)

12.64

Base Dissociation Constant (pKb)

-3.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.10

V003-7742 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 V003-7742 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-7742?
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What is the minimum amount of V003-7742 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-7742
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-7742
  • 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 V003-7742 available by request