V013-4046 Screening compound: ethyl 1-[4-(3-chloro-2,2-dimethylpropanamido)-2-[(1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]phenyl]piperidine-4-carboxylate

V013-4046 Screening compound: ethyl 1-[4-(3-chloro-2,2-dimethylpropanamido)-2-[(1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]phenyl]piperidine-4-carboxylate
V013-4046 Screening compound: ethyl 1-[4-(3-chloro-2,2-dimethylpropanamido)-2-[(1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]phenyl]piperidine-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound V013-4046
ethyl 1-[4-(3-chloro-2,2-dimethylpropanamido)-2-[(1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]phenyl]piperidine-4-carboxylate

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

V013-4046

Molecular Formula

C29H38ClN3O5S (C29 H38 ClN3 O5 S)

Compound Name

ethyl 1-[4-(3-chloro-2,2-dimethylpropanamido)-2-[(1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]phenyl]piperidine-4-carboxylate

IUPAC name

ethyl 1-[4-(3-chloro-22-dimethylpropanamido)-2-[(1234-tetrahydronaphthalen-1-yl)sulfamoyl]phenyl]piperidine-4-carboxylate

SMILES

CCOC(C(CC1)CCN1c(ccc(NC(C(C)(C)CCl)=O)c1)c1S(NC(CCC1)c2c1cccc2)(=O)=O)=O

InChI

InChI=1S/C29H38ClN3O5S/c1-4-38-27(34)21-14-16-33(17-15-21)25-13-12-22(31-28(35)29(2,3)19-30)18-26(25)39(36,37)32-24-11-7-9-20-8-5-6-10-23(20)24/h5-6,8,10,12-13,18,21,24,32H,4,7,9,11,14-17,19H2,1-3H3,(H,31,35)/t24-/m0/s1

InChI Key

DSWHXQHNIWPNKA-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD19972661

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

576.16

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.988

Distribution Coefficient, logD

5.986

Water Solubility, LogSw

-5.48

Polar Surface Area

89.322

Acid Dissociation Constant (pKa)

9.73

Base Dissociation Constant (pKb)

7.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

51.70

V013-4046 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with V013-4046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V013-4046?
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What is the minimum amount of V013-4046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V013-4046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V013-4046
  • 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 V013-4046 available by request