8525-0383 Screening compound: 4-[4-(isopentyloxy)-3-methoxyphenyl]-1,4-dihydro[1,3,5]triazino[1,2-a][1,3]benzimidazol-2-amine

8525-0383 Screening compound: 4-[4-(isopentyloxy)-3-methoxyphenyl]-1,4-dihydro[1,3,5]triazino[1,2-a][1,3]benzimidazol-2-amine
8525-0383 Screening compound: 4-[4-(isopentyloxy)-3-methoxyphenyl]-1,4-dihydro[1,3,5]triazino[1,2-a][1,3]benzimidazol-2-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8525-0383
4-[4-(isopentyloxy)-3-methoxyphenyl]-1,4-dihydro[1,3,5]triazino[1,2-a][1,3]benzimidazol-2-amine

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

8525-0383

Molecular Formula

C21H25N5O2 (C21 H25 N5 O2)

Compound Name

4-[4-(isopentyloxy)-3-methoxyphenyl]-1,4-dihydro[1,3,5]triazino[1,2-a][1,3]benzimidazol-2-amine

IUPAC name

13-[3-methoxy-4-(3-methylbutoxy)phenyl]-181012-tetraazatricyclo[7.4.0.0^{27}]trideca-246811-pentaen-11-amine

SMILES

CC(C)CCOc(ccc(C1N=C(N)Nc2nc(cccc3)c3n12)c1)c1OC

InChI

InChI=1S/C21H25N5O2/c1-13(2)10-11-28-17-9-8-14(12-18(17)27-3)19-24-20(22)25-21-23-15-6-4-5-7-16(15)26(19)21/h4-9,12-13,19H,10-11H2,1-3H3,(H3,22,23,24,25)/t19-/m1/s1

InChI Key

CKKCITWTHFQWBL-LJQANCHMSA-N

MDL Number (MFCD)

MFCD08075817

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

379.46

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.145

Distribution Coefficient, logD

2.115

Water Solubility, LogSw

-4.27

Polar Surface Area

71.433

Acid Dissociation Constant (pKa)

13.91

Base Dissociation Constant (pKb)

9.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

8525-0383 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

KRAS-Targeted Library (16000 compounds)

Nucleic Acid Ligands (8311 compounds)

Targeted Diversity Library (40567 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Infections
  • Cancer
  • Musculoskeletal
  • Nervous system
  • Hemic and lymphatic
  • Immune system
Targets:
  • Proteases
  • Kinases

References: we are preparing a list of scientific research reports with 8525-0383 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8525-0383?
Check Price and Availability of 8525-0383, 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 8525-0383 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8525-0383
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8525-0383
  • 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 8525-0383 available by request