V027-4420 Screening compound: 2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-(thiophen-3-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-4-yl)methyl]acetamide

V027-4420 Screening compound: 2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-(thiophen-3-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-4-yl)methyl]acetamide
V027-4420 Screening compound: 2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-(thiophen-3-yl)-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 V027-4420
2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-(thiophen-3-yl)-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

V027-4420

Molecular Formula

C31H26ClN5O3S2 (C31 H26 ClN5 O3 S2)

Compound Name

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

SMILES

COc(cc1)ccc1-n(c(N1CC(NCc2ccncc2)=O)c2C(c3cscc3)SCC1=O)nc2-c(cc1)ccc1Cl

InChI

InChI=1S/C31H26ClN5O3S2/c1-40-25-8-6-24(7-9-25)37-31-28(29(35-37)21-2-4-23(32)5-3-21)30(22-12-15-41-18-22)42-19-27(39)36(31)17-26(38)34-16-20-10-13-33-14-11-20/h2-15,18,30H,16-17,19H2,1H3,(H,34,38)/t30-/m0/s1

InChI Key

VYKLWSVRCMDNOE-PMERELPUSA-N

MDL Number (MFCD)

MFCD27632247

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

616.16

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

5.134

Distribution Coefficient, logD

5.131

Water Solubility, LogSw

-5.77

Polar Surface Area

72.487

Acid Dissociation Constant (pKa)

13.58

Base Dissociation Constant (pKb)

5.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.10

V027-4420 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 V027-4420 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V027-4420?
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What is the minimum amount of V027-4420 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V027-4420
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V027-4420
  • 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 V027-4420 available by request