V003-9710 Screening compound: (2E)-N-({[(2H-1,3-benzodioxol-5-yl)methyl][(thiophen-2-yl)methyl]carbamoyl}methyl)-3-(4-nitrophenyl)-N-(propan-2-yl)prop-2-enamide

V003-9710 Screening compound: (2E)-N-({[(2H-1,3-benzodioxol-5-yl)methyl][(thiophen-2-yl)methyl]carbamoyl}methyl)-3-(4-nitrophenyl)-N-(propan-2-yl)prop-2-enamide
V003-9710 Screening compound: (2E)-N-({[(2H-1,3-benzodioxol-5-yl)methyl][(thiophen-2-yl)methyl]carbamoyl}methyl)-3-(4-nitrophenyl)-N-(propan-2-yl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V003-9710
(2E)-N-({[(2H-1,3-benzodioxol-5-yl)methyl][(thiophen-2-yl)methyl]carbamoyl}methyl)-3-(4-nitrophenyl)-N-(propan-2-yl)prop-2-enamide

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

V003-9710

Molecular Formula

C27H27N3O6S (C27 H27 N3 O6 S)

Compound Name

(2E)-N-({[(2H-1,3-benzodioxol-5-yl)methyl][(thiophen-2-yl)methyl]carbamoyl}methyl)-3-(4-nitrophenyl)-N-(propan-2-yl)prop-2-enamide

IUPAC name

(2E)-N-({[(2H-13-benzodioxol-5-yl)methyl][(thiophen-2-yl)methyl]carbamoyl}methyl)-3-(4-nitrophenyl)-N-(propan-2-yl)prop-2-enamide

SMILES

CC(C)N(CC(N(Cc1cccs1)Cc(cc1)cc2c1OCO2)=O)C(/C=C/c(cc1)ccc1[N+]([O-])=O)=O

InChI

InChI=1S/C27H27N3O6S/c1-19(2)29(26(31)12-8-20-5-9-22(10-6-20)30(33)34)17-27(32)28(16-23-4-3-13-37-23)15-21-7-11-24-25(14-21)36-18-35-24/h3-14,19H,15-18H2,1-2H3

InChI Key

QDYQUCAMTLQULJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19754645

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.59

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.643

Distribution Coefficient, logD

4.643

Water Solubility, LogSw

-4.56

Polar Surface Area

82.865

Acid Dissociation Constant (pKa)

22.12

Base Dissociation Constant (pKb)

1.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

V003-9710 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with V003-9710 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-9710?
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What is the minimum amount of V003-9710 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-9710
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-9710
  • 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 V003-9710 available by request