5378-0876 Screening compound: 3-methyl-1-({2-[4-nitro-2-(trifluoromethyl)anilino]ethyl}amino)pyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

5378-0876 Screening compound: 3-methyl-1-({2-[4-nitro-2-(trifluoromethyl)anilino]ethyl}amino)pyrido[1,2-a][1,3]benzimidazol-4-yl cyanide
5378-0876 Screening compound: 3-methyl-1-({2-[4-nitro-2-(trifluoromethyl)anilino]ethyl}amino)pyrido[1,2-a][1,3]benzimidazol-4-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5378-0876
3-methyl-1-({2-[4-nitro-2-(trifluoromethyl)anilino]ethyl}amino)pyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

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

5378-0876

Molecular Formula

C22H17F3N6O2 (C22 H17 F3 N6 O2)

Compound Name

3-methyl-1-({2-[4-nitro-2-(trifluoromethyl)anilino]ethyl}amino)pyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

IUPAC name

11-methyl-13-[(2-{[4-nitro-2-(trifluoromethyl)phenyl]amino}ethyl)amino]-18-diazatricyclo[7.4.0.0^{27}]trideca-2(7)3581012-hexaene-10-carbonitrile

SMILES

Cc(cc(NCCNc(cc1)c(C(F)(F)F)cc1[N+]([O-])=O)n1c2nc3c1cccc3)c2C#N

InChI

InChI=1S/C22H17F3N6O2/c1-13-10-20(30-19-5-3-2-4-18(19)29-21(30)15(13)12-26)28-9-8-27-17-7-6-14(31(32)33)11-16(17)22(23,24)25/h2-7,10-11,27-28H,8-9H2,1H3

InChI Key

JMQANGZDXLEHIF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04083762

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.331

Distribution Coefficient, logD

5.331

Water Solubility, LogSw

-5.47

Polar Surface Area

78.809

Acid Dissociation Constant (pKa)

18.13

Base Dissociation Constant (pKb)

3.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

5378-0876 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with 5378-0876 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5378-0876?
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What is the minimum amount of 5378-0876 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5378-0876
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5378-0876
  • 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 5378-0876 available by request