3335-0814 Screening compound: 1-(4-bromophenyl)-N~3~-(4-chlorophenyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carboxamide

3335-0814 Screening compound: 1-(4-bromophenyl)-N~3~-(4-chlorophenyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carboxamide
3335-0814 Screening compound: 1-(4-bromophenyl)-N~3~-(4-chlorophenyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3335-0814
1-(4-bromophenyl)-N~3~-(4-chlorophenyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-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

3335-0814

Molecular Formula

C29H24BrClN4O2 (C29 H24 BrClN4 O2)

Compound Name

1-(4-bromophenyl)-N~3~-(4-chlorophenyl)-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carboxamide

IUPAC name

2-(4-bromophenyl)-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-134-triazatricyclo[5.4.1.0^{412}]dodeca-257(12)-triene-5-carboxamide

SMILES

COc(cc1)ccc1-c1c(C(Nc(cc2)ccc2Cl)=O)n2nc(-c(cc3)ccc3Br)n3c2c1CCCC3

InChI

InChI=1S/C29H24BrClN4O2/c1-37-23-15-7-18(8-16-23)25-24-4-2-3-17-34-27(19-5-9-20(30)10-6-19)33-35(29(24)34)26(25)28(36)32-22-13-11-21(31)12-14-22/h5-16H,2-4,17H2,1H3,(H,32,36)

InChI Key

KBCQWIVQUMUUGG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02927096

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

575.89

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

8.330

Distribution Coefficient, logD

8.330

Water Solubility, LogSw

-6.97

Polar Surface Area

45.219

Acid Dissociation Constant (pKa)

10.83

Base Dissociation Constant (pKb)

-1.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.20

3335-0814 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3335-0814 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3335-0814?
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What is the minimum amount of 3335-0814 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3335-0814
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3335-0814
  • 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 3335-0814 available by request