V014-4125 Screening compound: 2-[3-tert-butyl-1-(3-fluorophenyl)-7-oxo-4-(thiophen-2-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(oxolan-2-yl)methyl]acetamide

V014-4125 Screening compound: 2-[3-tert-butyl-1-(3-fluorophenyl)-7-oxo-4-(thiophen-2-yl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(oxolan-2-yl)methyl]acetamide
V014-4125 Screening compound: 2-[3-tert-butyl-1-(3-fluorophenyl)-7-oxo-4-(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 V014-4125
2-[3-tert-butyl-1-(3-fluorophenyl)-7-oxo-4-(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

V014-4125

Molecular Formula

C27H31FN4O3S2 (C27 H31 FN4 O3 S2)

Compound Name

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

SMILES

CC(C)(C)c(c(C(c1cccs1)SC1)c2N(CC(NCC3OCCC3)=O)C1=O)nn2-c1cc(F)ccc1

InChI

InChI=1S/C27H31FN4O3S2/c1-27(2,3)25-23-24(20-10-6-12-36-20)37-16-22(34)31(15-21(33)29-14-19-9-5-11-35-19)26(23)32(30-25)18-8-4-7-17(28)13-18/h4,6-8,10,12-13,19,24H,5,9,11,14-16H2,1-3H3,(H,29,33)

InChI Key

KDEZZCYIMURRKM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19791617

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

542.7

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

4.239

Distribution Coefficient, logD

4.239

Water Solubility, LogSw

-4.27

Polar Surface Area

64.440

Acid Dissociation Constant (pKa)

14.33

Base Dissociation Constant (pKb)

-0.30

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.40

V014-4125 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with V014-4125 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V014-4125?
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What is the minimum amount of V014-4125 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V014-4125
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V014-4125
  • 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 V014-4125 available by request