V010-2603 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-[(pyridin-2-yl)methyl]acetamide

V010-2603 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-[(pyridin-2-yl)methyl]acetamide
V010-2603 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-[(pyridin-2-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V010-2603
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-[(pyridin-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

V010-2603

Molecular Formula

C31H32ClN5O3S (C31 H32 ClN5 O3 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-[(pyridin-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-[(pyridin-2-yl)methyl]acetamide

SMILES

CC(C)(C)c(c(C(c1cccc(Cl)c1)SC1)c2N(CC(NCc3ncccc3)=O)C1=O)nn2-c(cc1)ccc1OC

InChI

InChI=1S/C31H32ClN5O3S/c1-31(2,3)29-27-28(20-8-7-9-21(32)16-20)41-19-26(39)36(18-25(38)34-17-22-10-5-6-15-33-22)30(27)37(35-29)23-11-13-24(40-4)14-12-23/h5-16,28H,17-19H2,1-4H3,(H,34,38)/t28-/m1/s1

InChI Key

PCTFCCDVYIMDHQ-MUUNZHRXSA-N

MDL Number (MFCD)

MFCD19793211

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

590.15

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

5.807

Distribution Coefficient, logD

5.806

Water Solubility, LogSw

-5.92

Polar Surface Area

71.855

Acid Dissociation Constant (pKa)

12.95

Base Dissociation Constant (pKb)

4.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.00

V010-2603 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 V010-2603 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V010-2603?
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What is the minimum amount of V010-2603 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V010-2603
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V010-2603
  • 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 V010-2603 available by request