4404-0334 Screening compound: 2-amino-5-oxo-1-(1H-1,2,4-triazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

4404-0334 Screening compound: 2-amino-5-oxo-1-(1H-1,2,4-triazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
4404-0334 Screening compound: 2-amino-5-oxo-1-(1H-1,2,4-triazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4404-0334
2-amino-5-oxo-1-(1H-1,2,4-triazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

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

4404-0334

Molecular Formula

C21H22N6O4 (C21 H22 N6 O4)

Compound Name

2-amino-5-oxo-1-(1H-1,2,4-triazol-3-yl)-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

2-amino-5-oxo-1-(1H-124-triazol-3-yl)-4-(345-trimethoxyphenyl)-145678-hexahydroquinoline-3-carbonitrile

SMILES

COc1cc(C2C(C#N)=C(N)N(c3n[nH]cn3)C(CCC3)=C2C3=O)cc(OC)c1OC

InChI

InChI=1S/C21H22N6O4/c1-29-15-7-11(8-16(30-2)19(15)31-3)17-12(9-22)20(23)27(21-24-10-25-26-21)13-5-4-6-14(28)18(13)17/h7-8,10,17H,4-6,23H2,1-3H3,(H,24,25,26)/t17-/m1/s1

InChI Key

SBCZXQLJTFURSS-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD03235790

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.813

Distribution Coefficient, logD

0.813

Water Solubility, LogSw

-1.95

Polar Surface Area

109.985

Acid Dissociation Constant (pKa)

11.52

Base Dissociation Constant (pKb)

-0.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

4404-0334 in Drug Discovery

Included in Screening Libraries

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

C-Met Library (15277 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4404-0334 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4404-0334?
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What is the minimum amount of 4404-0334 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4404-0334
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4404-0334
  • 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 4404-0334 available by request