V004-8043 Screening compound: 2-{sec-butyl[(2,3-dimethylanilino)carbonyl]amino}-N~1~-{[1-(2-chlorobenzyl)-1H-pyrrol-2-yl]methyl}-N~1~-cyclohexylacetamide

V004-8043 Screening compound: 2-{sec-butyl[(2,3-dimethylanilino)carbonyl]amino}-N~1~-{[1-(2-chlorobenzyl)-1H-pyrrol-2-yl]methyl}-N~1~-cyclohexylacetamide
V004-8043 Screening compound: 2-{sec-butyl[(2,3-dimethylanilino)carbonyl]amino}-N~1~-{[1-(2-chlorobenzyl)-1H-pyrrol-2-yl]methyl}-N~1~-cyclohexylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-8043
2-{sec-butyl[(2,3-dimethylanilino)carbonyl]amino}-N~1~-{[1-(2-chlorobenzyl)-1H-pyrrol-2-yl]methyl}-N~1~-cyclohexylacetamide

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

V004-8043

Molecular Formula

C33H43ClN4O2 (C33 H43 ClN4 O2)

Compound Name

2-{sec-butyl[(2,3-dimethylanilino)carbonyl]amino}-N~1~-{[1-(2-chlorobenzyl)-1H-pyrrol-2-yl]methyl}-N~1~-cyclohexylacetamide

IUPAC name

2-[(butan-2-yl)[(23-dimethylphenyl)carbamoyl]amino]-N-({1-[(2-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-N-cyclohexylacetamide

SMILES

CCC(C)N(CC(N(Cc1cccn1Cc(cccc1)c1Cl)C1CCCCC1)=O)C(Nc1c(C)c(C)ccc1)=O

InChI

InChI=1S/C33H43ClN4O2/c1-5-25(3)37(33(40)35-31-19-11-13-24(2)26(31)4)23-32(39)38(28-15-7-6-8-16-28)22-29-17-12-20-36(29)21-27-14-9-10-18-30(27)34/h9-14,17-20,25,28H,5-8,15-16,21-23H2,1-4H3,(H,35,40)/t25-/m0/s1

InChI Key

RKHLNOXGQUVVTM-VWLOTQADSA-N

MDL Number (MFCD)

MFCD19732134

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

563.18

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

8.037

Distribution Coefficient, logD

8.037

Water Solubility, LogSw

-6.32

Polar Surface Area

40.899

Acid Dissociation Constant (pKa)

14.43

Base Dissociation Constant (pKb)

0.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.50

V004-8043 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V004-8043 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-8043?
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What is the minimum amount of V004-8043 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-8043
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-8043
  • 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 V004-8043 available by request