V013-2553 Screening compound: (E)-N~1~-(2-{benzyl[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]amino}-2-oxoethyl)-N~1~-(2-methoxyethyl)-3-(4-nitrophenyl)-2-propenamide

V013-2553 Screening compound: (E)-N~1~-(2-{benzyl[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]amino}-2-oxoethyl)-N~1~-(2-methoxyethyl)-3-(4-nitrophenyl)-2-propenamide
V013-2553 Screening compound: (E)-N~1~-(2-{benzyl[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]amino}-2-oxoethyl)-N~1~-(2-methoxyethyl)-3-(4-nitrophenyl)-2-propenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V013-2553
(E)-N~1~-(2-{benzyl[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]amino}-2-oxoethyl)-N~1~-(2-methoxyethyl)-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

V013-2553

Molecular Formula

C32H31N3O7 (C32 H31 N3 O7)

Compound Name

(E)-N~1~-(2-{benzyl[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]amino}-2-oxoethyl)-N~1~-(2-methoxyethyl)-3-(4-nitrophenyl)-2-propenamide

IUPAC name

(2E)-N-({benzyl[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]carbamoyl}methyl)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide

SMILES

Cc(cc1)cc2c1OC=C(CN(Cc1ccccc1)C(CN(CCOC)C(/C=C/c(cc1)ccc1[N+]([O-])=O)=O)=O)C2=O

InChI

InChI=1S/C32H31N3O7/c1-23-8-14-29-28(18-23)32(38)26(22-42-29)20-34(19-25-6-4-3-5-7-25)31(37)21-33(16-17-41-2)30(36)15-11-24-9-12-27(13-10-24)35(39)40/h3-15,18,22H,16-17,19-21H2,1-2H3

InChI Key

NLMAMUNEKXZASP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19770104

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

569.61

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.129

Distribution Coefficient, logD

4.129

Water Solubility, LogSw

-4.29

Polar Surface Area

94.201

Acid Dissociation Constant (pKa)

22.08

Base Dissociation Constant (pKb)

-0.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.88

V013-2553 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V013-2553 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V013-2553?
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What is the minimum amount of V013-2553 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V013-2553
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V013-2553
  • 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 V013-2553 available by request