V018-0805 Screening compound: N-{[1-(4-bromobenzyl)-1H-pyrrol-2-yl]methyl}-2-[sec-butyl(2-methoxyacetyl)amino]-N-cyclohexylacetamide

V018-0805 Screening compound: N-{[1-(4-bromobenzyl)-1H-pyrrol-2-yl]methyl}-2-[sec-butyl(2-methoxyacetyl)amino]-N-cyclohexylacetamide
V018-0805 Screening compound: N-{[1-(4-bromobenzyl)-1H-pyrrol-2-yl]methyl}-2-[sec-butyl(2-methoxyacetyl)amino]-N-cyclohexylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V018-0805
N-{[1-(4-bromobenzyl)-1H-pyrrol-2-yl]methyl}-2-[sec-butyl(2-methoxyacetyl)amino]-N-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

V018-0805

Molecular Formula

C27H38BrN3O3 (C27 H38 BrN3 O3)

Compound Name

N-{[1-(4-bromobenzyl)-1H-pyrrol-2-yl]methyl}-2-[sec-butyl(2-methoxyacetyl)amino]-N-cyclohexylacetamide

IUPAC name

N-({1-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl}methyl)-2-[N-(butan-2-yl)-2-methoxyacetamido]-N-cyclohexylacetamide

SMILES

CCC(C)N(CC(N(Cc1cccn1Cc(cc1)ccc1Br)C1CCCCC1)=O)C(COC)=O

InChI

InChI=1S/C27H38BrN3O3/c1-4-21(2)30(27(33)20-34-3)19-26(32)31(24-9-6-5-7-10-24)18-25-11-8-16-29(25)17-22-12-14-23(28)15-13-22/h8,11-16,21,24H,4-7,9-10,17-20H2,1-3H3/t21-/m0/s1

InChI Key

OKQNFGAAANVKPR-NRFANRHFSA-N

MDL Number (MFCD)

MFCD19729998

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

532.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.212

Distribution Coefficient, logD

5.212

Water Solubility, LogSw

-4.94

Polar Surface Area

40.944

Acid Dissociation Constant (pKa)

22.40

Base Dissociation Constant (pKb)

0.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.56

V018-0805 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 V018-0805 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V018-0805?
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What is the minimum amount of V018-0805 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V018-0805
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V018-0805
  • 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 V018-0805 available by request