V003-4651 Screening compound: 2-[3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-4-yl)methyl]acetamide

V003-4651 Screening compound: 2-[3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-4-yl)methyl]acetamide
V003-4651 Screening compound: 2-[3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-4-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V003-4651
2-[3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-4-yl)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

V003-4651

Molecular Formula

C33H27ClFN5O3S (C33 H27 ClFN5 O3 S)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)ccc1-n(c(N1CC(NCc2ccncc2)=O)c2C(c(cc3)ccc3F)SCC1=O)nc2-c(cc1)ccc1Cl

InChI

InChI=1S/C33H27ClFN5O3S/c1-43-27-12-10-26(11-13-27)40-33-30(31(38-40)22-2-6-24(34)7-3-22)32(23-4-8-25(35)9-5-23)44-20-29(42)39(33)19-28(41)37-18-21-14-16-36-17-15-21/h2-17,32H,18-20H2,1H3,(H,37,41)/t32-/m1/s1

InChI Key

CIQQWAPPUZRRNS-JGCGQSQUSA-N

MDL Number (MFCD)

MFCD27625663

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

628.13

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.506

Distribution Coefficient, logD

5.502

Water Solubility, LogSw

-6.15

Polar Surface Area

71.468

Acid Dissociation Constant (pKa)

13.58

Base Dissociation Constant (pKb)

5.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.20

References: we are preparing a list of scientific research reports with V003-4651 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-4651?
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What is the minimum amount of V003-4651 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-4651
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-4651
  • 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 V003-4651 available by request