8451-16940 Screening compound: butyl 4-{[(2-oxo-1,2,3,4-tetrahydropyrimido[1,2-a][1,3]benzimidazol-4-yl)carbonyl]amino}benzoate

8451-16940 Screening compound: butyl 4-{[(2-oxo-1,2,3,4-tetrahydropyrimido[1,2-a][1,3]benzimidazol-4-yl)carbonyl]amino}benzoate
8451-16940 Screening compound: butyl 4-{[(2-oxo-1,2,3,4-tetrahydropyrimido[1,2-a][1,3]benzimidazol-4-yl)carbonyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8451-16940
butyl 4-{[(2-oxo-1,2,3,4-tetrahydropyrimido[1,2-a][1,3]benzimidazol-4-yl)carbonyl]amino}benzoate

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

8451-16940

Molecular Formula

C22H22N4O4 (C22 H22 N4 O4)

Compound Name

butyl 4-{[(2-oxo-1,2,3,4-tetrahydropyrimido[1,2-a][1,3]benzimidazol-4-yl)carbonyl]amino}benzoate

IUPAC name

butyl 4-{11-oxo-1810-triazatricyclo[7.4.0.0^{27}]trideca-2(7)358-tetraene-13-amido}benzoate

SMILES

CCCCOC(c(cc1)ccc1NC(C(CC(N1)=O)n2c1nc1c2cccc1)=O)=O

InChI

InChI=1S/C22H22N4O4/c1-2-3-12-30-21(29)14-8-10-15(11-9-14)23-20(28)18-13-19(27)25-22-24-16-6-4-5-7-17(16)26(18)22/h4-11,18H,2-3,12-13H2,1H3,(H,23,28)(H,24,25,27)/t18-/m1/s1

InChI Key

YWHCSGJIBVAAGZ-GOSISDBHSA-N

MDL Number (MFCD)

MFCD07181410

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.716

Distribution Coefficient, logD

3.716

Water Solubility, LogSw

-3.95

Polar Surface Area

82.706

Acid Dissociation Constant (pKa)

10.35

Base Dissociation Constant (pKb)

0.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

8451-16940 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

SH2 Library (10483 compounds)

Targeted Diversity Library (40567 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Cardiovascular
  • Cancer
  • Endocrine
Targets:
  • Proteases
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 8451-16940 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8451-16940?
Check Price and Availability of 8451-16940, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8451-16940 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8451-16940
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8451-16940
  • 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 8451-16940 available by request