8013-3504 Screening compound: 4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene

8013-3504 Screening compound: 4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene
8013-3504 Screening compound: 4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3504
4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene

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

8013-3504

Molecular Formula

C24H25N3O3 (C24 H25 N3 O3)

Compound Name

4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene

IUPAC name

6-(34-dimethoxyphenyl)-2-(4-methoxyphenyl)-134-triazatricyclo[5.4.1.0^{412}]dodeca-257(12)-triene

SMILES

COc(cc1)ccc1-c(n1CCCC2)nn3c1c2c(-c(cc1)cc(OC)c1OC)c3

InChI

InChI=1S/C24H25N3O3/c1-28-18-10-7-16(8-11-18)23-25-27-15-20(19-6-4-5-13-26(23)24(19)27)17-9-12-21(29-2)22(14-17)30-3/h7-12,14-15H,4-6,13H2,1-3H3

InChI Key

RZHDUOHKXDUKTH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03460457

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.48

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.129

Distribution Coefficient, logD

5.129

Water Solubility, LogSw

-4.84

Polar Surface Area

38.949

Acid Dissociation Constant (pKa)

25.79

Base Dissociation Constant (pKb)

0.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.17

8013-3504 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with 8013-3504 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3504?
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What is the minimum amount of 8013-3504 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3504
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3504
  • 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 8013-3504 available by request