V014-8591 Screening compound: 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-3-yl)methyl]acetamide

V014-8591 Screening compound: 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-3-yl)methyl]acetamide
V014-8591 Screening compound: 2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-3-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V014-8591
2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-3-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

V014-8591

Molecular Formula

C27H33N5O4S (C27 H33 N5 O4 S)

Compound Name

2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-methyl-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-3-yl)methyl]acetamide

IUPAC name

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

SMILES

CC(C)(C)c1nn(C)c(N2CC(NCc3cnccc3)=O)c1C(c(cc1)cc(OC)c1OC)SCC2=O

InChI

InChI=1S/C27H33N5O4S/c1-27(2,3)25-23-24(18-9-10-19(35-5)20(12-18)36-6)37-16-22(34)32(26(23)31(4)30-25)15-21(33)29-14-17-8-7-11-28-13-17/h7-13,24H,14-16H2,1-6H3,(H,29,33)/t24-/m1/s1

InChI Key

YJYJWKOGWRIGMO-XMMPIXPASA-N

MDL Number (MFCD)

MFCD19789115

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

523.66

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.804

Distribution Coefficient, logD

2.802

Water Solubility, LogSw

-3.02

Polar Surface Area

79.968

Acid Dissociation Constant (pKa)

13.85

Base Dissociation Constant (pKb)

5.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.70

V014-8591 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 V014-8591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V014-8591?
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What is the minimum amount of V014-8591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V014-8591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V014-8591
  • 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 V014-8591 available by request