V027-3457 Screening compound: 2-[3-tert-butyl-4-(3-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(oxolan-2-yl)methyl]acetamide

V027-3457 Screening compound: 2-[3-tert-butyl-4-(3-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(oxolan-2-yl)methyl]acetamide
V027-3457 Screening compound: 2-[3-tert-butyl-4-(3-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-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 V027-3457
2-[3-tert-butyl-4-(3-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-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

V027-3457

Molecular Formula

C30H35ClN4O4S (C30 H35 ClN4 O4 S)

Compound Name

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

SMILES

CC(C)(C)c(c(C(c1cccc(Cl)c1)SC1)c2N(CC(NCC3OCCC3)=O)C1=O)nn2-c(cc1)ccc1OC

InChI

InChI=1S/C30H35ClN4O4S/c1-30(2,3)28-26-27(19-7-5-8-20(31)15-19)40-18-25(37)34(17-24(36)32-16-23-9-6-14-39-23)29(26)35(33-28)21-10-12-22(38-4)13-11-21/h5,7-8,10-13,15,23,27H,6,9,14,16-18H2,1-4H3,(H,32,36)

InChI Key

WHZRJOXYIIZIAA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19793189

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

583.15

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

5.172

Distribution Coefficient, logD

5.172

Water Solubility, LogSw

-5.57

Polar Surface Area

70.966

Acid Dissociation Constant (pKa)

14.33

Base Dissociation Constant (pKb)

-0.30

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

43.30

V027-3457 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 V027-3457 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V027-3457?
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What is the minimum amount of V027-3457 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V027-3457
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V027-3457
  • 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 V027-3457 available by request