V013-5525 Screening compound: (2E)-N-({[2-(3,4-dimethoxyphenyl)ethyl][(thiophen-2-yl)methyl]carbamoyl}methyl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
Chemical Structure Depiction of ChemDiv screening compound V013-5525
(2E)-N-({[2-(3,4-dimethoxyphenyl)ethyl][(thiophen-2-yl)methyl]carbamoyl}methyl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)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
V013-5525
Molecular Formula
C30H35N3O7S (C30 H35 N3 O7 S)
Compound Name
(2E)-N-({[2-(3,4-dimethoxyphenyl)ethyl][(thiophen-2-yl)methyl]carbamoyl}methyl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
IUPAC name
(2E)-N-({[2-(34-dimethoxyphenyl)ethyl][(thiophen-2-yl)methyl]carbamoyl}methyl)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
SMILES
COCCCN(CC(N(CCc(cc1)cc(OC)c1OC)Cc1cccs1)=O)C(/C=C/c(cc1)ccc1[N+]([O-])=O)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
581.69
Hydrogen Bond Acceptors Count
11.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
18.00
Number of Nitrogen and Oxygen Atoms
10
Partition Coefficient, logP
4.052
Distribution Coefficient, logD
4.052
Water Solubility, LogSw
-4.23
Polar Surface Area
89.566
Acid Dissociation Constant (pKa)
22.36
Base Dissociation Constant (pKb)
1.47
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
33.33
V013-5525 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 V013-5525 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)