V004-5197 Screening compound: 2-[4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

V004-5197 Screening compound: 2-[4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
V004-5197 Screening compound: 2-[4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-5197
2-[4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]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

V004-5197

Molecular Formula

C36H33FN4O5S (C36 H33 FN4 O5 S)

Compound Name

2-[4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

IUPAC name

2-[4-(34-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

SMILES

COc(cc1)ccc1-n(c(N1CC(NCc(cc2)ccc2F)=O)c2C(c(cc3)cc(OC)c3OC)SCC1=O)nc2-c1ccccc1

InChI

InChI=1S/C36H33FN4O5S/c1-44-28-16-14-27(15-17-28)41-36-33(34(39-41)24-7-5-4-6-8-24)35(25-11-18-29(45-2)30(19-25)46-3)47-22-32(43)40(36)21-31(42)38-20-23-9-12-26(37)13-10-23/h4-19,35H,20-22H2,1-3H3,(H,38,42)/t35-/m1/s1

InChI Key

VULBUAZNDKTAFH-PGUFJCEWSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

652.75

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.813

Distribution Coefficient, logD

5.813

Water Solubility, LogSw

-5.58

Polar Surface Area

77.301

Acid Dissociation Constant (pKa)

12.72

Base Dissociation Constant (pKb)

-2.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.40

References: we are preparing a list of scientific research reports with V004-5197 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-5197?
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What is the minimum amount of V004-5197 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-5197
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-5197
  • 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 V004-5197 available by request