V003-4636 Screening compound: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-chlorophenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-4-yl)methyl]acetamide

V003-4636 Screening compound: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-chlorophenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-4-yl)methyl]acetamide
V003-4636 Screening compound: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-chlorophenyl)-7-oxo-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 V003-4636
2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-chlorophenyl)-7-oxo-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

V003-4636

Molecular Formula

C31H30ClN5O4S (C31 H30 ClN5 O4 S)

Compound Name

2-[4-(2H-1,3-benzodioxol-5-yl)-3-tert-butyl-1-(3-chlorophenyl)-7-oxo-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(pyridin-4-yl)methyl]acetamide

IUPAC name

2-[4-(2H-13-benzodioxol-5-yl)-3-tert-butyl-1-(3-chlorophenyl)-7-oxo-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-8-yl]-N-[(pyridin-4-yl)methyl]acetamide

SMILES

CC(C)(C)c(c(C(c(cc1)cc2c1OCO2)SC1)c2N(CC(NCc3ccncc3)=O)C1=O)nn2-c1cccc(Cl)c1

InChI

InChI=1S/C31H30ClN5O4S/c1-31(2,3)29-27-28(20-7-8-23-24(13-20)41-18-40-23)42-17-26(39)36(16-25(38)34-15-19-9-11-33-12-10-19)30(27)37(35-29)22-6-4-5-21(32)14-22/h4-14,28H,15-18H2,1-3H3,(H,34,38)/t28-/m1/s1

InChI Key

KQFZDBJVDGQYOU-MUUNZHRXSA-N

MDL Number (MFCD)

MFCD19799813

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

604.13

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.370

Distribution Coefficient, logD

5.367

Water Solubility, LogSw

-6.03

Polar Surface Area

81.311

Acid Dissociation Constant (pKa)

13.58

Base Dissociation Constant (pKb)

5.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.00

References: we are preparing a list of scientific research reports with V003-4636 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-4636?
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What is the minimum amount of V003-4636 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-4636
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-4636
  • 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 V003-4636 available by request