4398-0118 Screening compound: N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

Chemical Structure Depiction of ChemDiv screening compound 4398-0118
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-2-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)

Check Price and Availability

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4398-0118

Molecular Formula

C₂₅H₂₄N₂O₄S (C25 H24 N2 O4 S)

Compound Name

N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

IUPAC name

N-[3-(benzylcarbamoyl)-4567-tetrahydro-1-benzothiophen-2-yl]-23-dihydro-14-benzodioxine-2-carboxamide

SMILES

O=C(C1Oc(cccc2)c2OC1)Nc1c(C(NCc2ccccc2)=O)c(CCCC2)c2s1

InChI

InChI=1S/C25H24N2O4S/c28-23(20-15-30-18-11-5-6-12-19(18)31-20)27-25-22(17-10-4-7-13-21(17)32-25)24(29)26-14-16-8-2-1-3-9-16/h1-3,5-6,8-9,11-12,20H,4,7,10,13-15H2,(H,26,29)(H,27,28)/t20-/m0/s1

InChI Key

OKMOUNPSIVNYPQ-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD02987221

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

4.553

Distribution Coefficient, logD

3.347

Water Solubility, LogSw

-4.68

Polar Surface Area

62.895

Acid Dissociation Constant (pK_a)

6.22

Base Dissociation Constant (pK_b)

-3.90

Number of Chiral Centers

1.00

Percent sp³ carbon bonding

28.00

4398-0118 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

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

Nucleic Acid Ligands (8311 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Antiviral
Infections
Immune system
Infections
Cancer
Musculoskeletal
Nervous system
Hemic and lymphatic
Immune system
Cancer
Musculoskeletal
Digestive system
Respiratory tract
Male
Female
Hemic and lymphatic
Metabolic
Infections
Cancer
Musculoskeletal
Digestive system
Respiratory tract
Male
Female
Cardiovascular
Skin
Metabolic
Immune system

Targets:

Others
Proteases

Mechanism of action:

Epigenetic

Agro:

Agro

References: we are preparing a list of scientific research reports with 4398-0118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4398-0118?
Check Price and Availability of 4398-0118, 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 4398-0118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for 4398-0118
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for 4398-0118

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 4398-0118 available by request