V004-4893 Screening compound: 2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-(thiophen-2-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(oxolan-2-yl)methyl]acetamide

V004-4893 Screening compound: 2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-(thiophen-2-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(oxolan-2-yl)methyl]acetamide
V004-4893 Screening compound: 2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-(thiophen-2-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(oxolan-2-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-4893
2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-(thiophen-2-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(oxolan-2-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

V004-4893

Molecular Formula

C30H29ClN4O3S2 (C30 H29 ClN4 O3 S2)

Compound Name

2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-(thiophen-2-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(oxolan-2-yl)methyl]acetamide

IUPAC name

2-[4-(3-chlorophenyl)-1-(4-methylphenyl)-7-oxo-3-(thiophen-2-yl)-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-8-yl]-N-[(oxolan-2-yl)methyl]acetamide

SMILES

Cc(cc1)ccc1-n(c(N1CC(NCC2OCCC2)=O)c2C(c3cccc(Cl)c3)SCC1=O)nc2-c1cccs1

InChI

InChI=1S/C30H29ClN4O3S2/c1-19-9-11-22(12-10-19)35-30-27(28(33-35)24-8-4-14-39-24)29(20-5-2-6-21(31)15-20)40-18-26(37)34(30)17-25(36)32-16-23-7-3-13-38-23/h2,4-6,8-12,14-15,23,29H,3,7,13,16-18H2,1H3,(H,32,36)

InChI Key

PTCKWPOBDMWBLM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27498911

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

593.17

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.675

Distribution Coefficient, logD

5.675

Water Solubility, LogSw

-5.86

Polar Surface Area

64.169

Acid Dissociation Constant (pKa)

14.33

Base Dissociation Constant (pKb)

-0.30

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

30.00

V004-4893 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 V004-4893 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-4893?
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What is the minimum amount of V004-4893 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-4893
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-4893
  • 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 V004-4893 available by request