V004-0916 Screening compound: (E)-N~1~-(2-{(4-fluorobenzyl)[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethyl)-N~1~-isopropyl-3-(4-nitrophenyl)-2-propenamide

V004-0916 Screening compound: (E)-N~1~-(2-{(4-fluorobenzyl)[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethyl)-N~1~-isopropyl-3-(4-nitrophenyl)-2-propenamide
V004-0916 Screening compound: (E)-N~1~-(2-{(4-fluorobenzyl)[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethyl)-N~1~-isopropyl-3-(4-nitrophenyl)-2-propenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-0916
(E)-N~1~-(2-{(4-fluorobenzyl)[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethyl)-N~1~-isopropyl-3-(4-nitrophenyl)-2-propenamide

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

V004-0916

Molecular Formula

C31H31FN4O4 (C31 H31 FN4 O4)

Compound Name

(E)-N~1~-(2-{(4-fluorobenzyl)[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethyl)-N~1~-isopropyl-3-(4-nitrophenyl)-2-propenamide

IUPAC name

(2E)-N-({[(4-fluorophenyl)methyl][2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)-3-(4-nitrophenyl)-N-(propan-2-yl)prop-2-enamide

SMILES

CC(C)N(CC(N(CCc1c[nH]c2c1cccc2)Cc(cc1)ccc1F)=O)C(/C=C/c(cc1)ccc1[N+]([O-])=O)=O

InChI

InChI=1S/C31H31FN4O4/c1-22(2)35(30(37)16-11-23-9-14-27(15-10-23)36(39)40)21-31(38)34(20-24-7-12-26(32)13-8-24)18-17-25-19-33-29-6-4-3-5-28(25)29/h3-16,19,22,33H,17-18,20-21H2,1-2H3

InChI Key

JNJIHAHUUBFAKF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19742606

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

542.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.254

Distribution Coefficient, logD

5.254

Water Solubility, LogSw

-5.29

Polar Surface Area

74.580

Acid Dissociation Constant (pKa)

18.49

Base Dissociation Constant (pKb)

1.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.58

V004-0916 in Drug Discovery

Included in Screening Libraries

Indole Derivatives (10091 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with V004-0916 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-0916?
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What is the minimum amount of V004-0916 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-0916
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-0916
  • 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 V004-0916 available by request