K788-4597 Screening compound: N~8~-[(1-ethyl-2-pyrrolidinyl)methyl]-10-(3-fluorobenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

Chemical Structure Depiction of ChemDiv screening compound K788-4597
N~8~-[(1-ethyl-2-pyrrolidinyl)methyl]-10-(3-fluorobenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-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

K788-4597

Molecular Formula

C₂₈H₂₈FN₃O₂S (C28 H28 FN3 O2 S)

Compound Name

N~8~-[(1-ethyl-2-pyrrolidinyl)methyl]-10-(3-fluorobenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

N-[(1-ethylpyrrolidin-2-yl)methyl]-9-[(3-fluorophenyl)methyl]-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaene-6-carboxamide

SMILES

CCN1C(CNC(c(cc2)cc(N3Cc4cc(F)ccc4)c2Sc(cccc2)c2C3=O)=O)CCC1

InChI

InChI=1S/C28H28FN3O2S/c1-2-31-14-6-9-22(31)17-30-27(33)20-12-13-26-24(16-20)32(18-19-7-5-8-21(29)15-19)28(34)23-10-3-4-11-25(23)35-26/h3-5,7-8,10-13,15-16,22H,2,6,9,14,17-18H2,1H3,(H,30,33)/t22-/m1/s1

InChI Key

HJHHRLIJLGIZMN-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD15105081

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.61

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

4.962

Distribution Coefficient, logD

4.421

Water Solubility, LogSw

-4.52

Polar Surface Area

43.721

Acid Dissociation Constant (pK_a)

13.01

Base Dissociation Constant (pK_b)

7.79

Number of Chiral Centers

1.00

Percent sp³ carbon bonding

28.60

K788-4597 in Drug Discovery

Included in Screening Libraries

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

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Structure:

3D
Mimetics

Therapeutical areas:

Antiviral
Infections
Immune system
Cancer
Digestive system
Respiratory tract
Nervous system
Eye
Cardiovascular

Mechanism of action:

PPI modulators
Receptor's ligands
PPI modulators

Targets:

GPCR

References: we are preparing a list of scientific research reports with K788-4597 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-4597?
Check Price and Availability of K788-4597, 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 K788-4597 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for K788-4597
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for K788-4597

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 K788-4597 available by request