8017-2747 Screening compound: ethyl 4-({[5-amino-7-thia-1,9-diazatetracyclo[9.2.2.0~2,10~.0~4,8~]pentadeca-2(10),3,5,8-tetraen-6-yl]carbonyl}amino)benzoate

8017-2747 Screening compound: ethyl 4-({[5-amino-7-thia-1,9-diazatetracyclo[9.2.2.0~2,10~.0~4,8~]pentadeca-2(10),3,5,8-tetraen-6-yl]carbonyl}amino)benzoate
8017-2747 Screening compound: ethyl 4-({[5-amino-7-thia-1,9-diazatetracyclo[9.2.2.0~2,10~.0~4,8~]pentadeca-2(10),3,5,8-tetraen-6-yl]carbonyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-2747
ethyl 4-({[5-amino-7-thia-1,9-diazatetracyclo[9.2.2.0~2,10~.0~4,8~]pentadeca-2(10),3,5,8-tetraen-6-yl]carbonyl}amino)benzoate

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

8017-2747

Molecular Formula

C22H22N4O3S (C22 H22 N4 O3 S)

Compound Name

ethyl 4-({[5-amino-7-thia-1,9-diazatetracyclo[9.2.2.0~2,10~.0~4,8~]pentadeca-2(10),3,5,8-tetraen-6-yl]carbonyl}amino)benzoate

IUPAC name

ethyl 4-{5-amino-7-thia-19-diazatetracyclo[9.2.2.0^{210}.0^{48}]pentadeca-2(10)358-tetraene-6-amido}benzoate

SMILES

CCOC(c(cc1)ccc1NC(c(sc(c1c2)nc3c2N2CCC3CC2)c1N)=O)=O

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.645

Distribution Coefficient, logD

4.643

Water Solubility, LogSw

-4.42

Polar Surface Area

76.777

Acid Dissociation Constant (pKa)

10.64

Base Dissociation Constant (pKb)

4.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.82

8017-2747 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Human Proteases Annotated Library (2868 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8017-2747 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-2747?
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What is the minimum amount of 8017-2747 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-2747
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-2747
  • 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 8017-2747 available by request