5518-1726 Screening compound: 4-{[(3-amino-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridin-2-yl)carbonyl]amino}benzoic acid

5518-1726 Screening compound: 4-{[(3-amino-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridin-2-yl)carbonyl]amino}benzoic acid
5518-1726 Screening compound: 4-{[(3-amino-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridin-2-yl)carbonyl]amino}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5518-1726
4-{[(3-amino-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridin-2-yl)carbonyl]amino}benzoic acid

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

5518-1726

Molecular Formula

C21H21N3O3S (C21 H21 N3 O3 S)

Compound Name

4-{[(3-amino-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridin-2-yl)carbonyl]amino}benzoic acid

IUPAC name

4-{6-amino-4-thia-2-azatricyclo[7.6.0.0^{37}]pentadeca-13(7)58-tetraene-5-amido}benzoic acid

SMILES

Nc1c(C(Nc(cc2)ccc2C(O)=O)=O)sc2nc(CCCCCC3)c3cc12

InChI

InChI=1S/C21H21N3O3S/c22-17-15-11-13-5-3-1-2-4-6-16(13)24-20(15)28-18(17)19(25)23-14-9-7-12(8-10-14)21(26)27/h7-11H,1-6,22H2,(H,23,25)(H,26,27)

InChI Key

OGGWPUNKQZRCQX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03235858

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.900

Distribution Coefficient, logD

2.505

Water Solubility, LogSw

-4.70

Polar Surface Area

82.597

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

4.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

5518-1726 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Antiviral Library (67538 compounds)

SH2 Library (10483 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 5518-1726 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5518-1726?
Check Price and Availability of 5518-1726, 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 5518-1726 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5518-1726
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5518-1726
  • 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 5518-1726 available by request