8016-9596 Screening compound: N~3~-(4-chloro-2,5-dimethoxyphenyl)-4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a][1,3]benzimidazole-3-carboxamide

8016-9596 Screening compound: N~3~-(4-chloro-2,5-dimethoxyphenyl)-4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a][1,3]benzimidazole-3-carboxamide
8016-9596 Screening compound: N~3~-(4-chloro-2,5-dimethoxyphenyl)-4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a][1,3]benzimidazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9596
N~3~-(4-chloro-2,5-dimethoxyphenyl)-4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a][1,3]benzimidazole-3-carboxamide

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

8016-9596

Molecular Formula

C28H26ClN5O6 (C28 H26 ClN5 O6)

Compound Name

N~3~-(4-chloro-2,5-dimethoxyphenyl)-4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a][1,3]benzimidazole-3-carboxamide

IUPAC name

N-(4-chloro-25-dimethoxyphenyl)-13-(4-ethoxy-3-nitrophenyl)-11-methyl-1810-triazatricyclo[7.4.0.0^{27}]trideca-246811-pentaene-12-carboxamide

SMILES

CCOc(ccc(C(C(C(Nc(c(OC)c1)cc(OC)c1Cl)=O)=C(C)N1)n2c1nc1c2cccc1)c1)c1[N+]([O-])=O

InChI

InChI=1S/C28H26ClN5O6/c1-5-40-22-11-10-16(12-21(22)34(36)37)26-25(15(2)30-28-32-18-8-6-7-9-20(18)33(26)28)27(35)31-19-14-23(38-3)17(29)13-24(19)39-4/h6-14,26H,5H2,1-4H3,(H,30,32)(H,31,35)/t26-/m0/s1

InChI Key

PLEFMHSEYNVOKB-SANMLTNESA-N

MDL Number (MFCD)

MFCD05860594

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

564

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.433

Distribution Coefficient, logD

5.418

Water Solubility, LogSw

-6.05

Polar Surface Area

101.979

Acid Dissociation Constant (pKa)

8.85

Base Dissociation Constant (pKb)

2.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.43

8016-9596 in Drug Discovery

Included in Screening Libraries

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8016-9596 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9596?
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What is the minimum amount of 8016-9596 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9596
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9596
  • 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 8016-9596 available by request