K784-3118 Screening compound: (1S,2R,5S,7R)-N~2~-cyclohexyl-N~6~-(4-fluorophenyl)-3-(4-methoxybenzyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

Chemical Structure Depiction of ChemDiv screening compound K784-3118
(1S,2R,5S,7R)-N~2~-cyclohexyl-N~6~-(4-fluorophenyl)-3-(4-methoxybenzyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

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

K784-3118

Molecular Formula

C₃₁H₃₄FN₃O₅ (C31 H34 FN3 O5)

Compound Name

(1S,2R,5S,7R)-N~2~-cyclohexyl-N~6~-(4-fluorophenyl)-3-(4-methoxybenzyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

IUPAC name

(5S7R)-N2-cyclohexyl-N6-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-26-dicarboxamide

SMILES

C[C@]1(C([C@H]2C(N(Cc(cc3)ccc3OC)C3C(NC4CCCCC4)=O)=O)C(Nc(cc4)ccc4F)=O)O[C@@]23C=C1

InChI

InChI=1S/C31H34FN3O5/c1-30-16-17-31(40-30)25(24(30)27(36)33-22-12-10-20(32)11-13-22)29(38)35(18-19-8-14-23(39-2)15-9-19)26(31)28(37)34-21-6-4-3-5-7-21/h8-17,21,24-26H,3-7,18H2,1-2H3,(H,33,36)(H,34,37)/t24?,25-,26?,30-,31-/m0/s1

InChI Key

CDHBAYNFBRNTRZ-QFUVHZKPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

547.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

4.155

Distribution Coefficient, logD

4.020

Water Solubility, LogSw

-4.28

Polar Surface Area

78.638

Acid Dissociation Constant (pK_a)

7.84

Base Dissociation Constant (pK_b)

-0.35

Number of Chiral Centers

5.00

Percent sp³ carbon bonding

45.20

K784-3118 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

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

CORONAVIRUS Library (20774 compounds)

Cyclic Ugi PPI Library (9586 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Antiviral
Infections
Immune system
Antiviral
Infections
Immune system
Infections
Cancer
Musculoskeletal
Digestive system
Respiratory tract
Male
Female
Cardiovascular
Skin
Metabolic
Immune system

Mechanism of action:

PPI modulators
PPI modulators
PPI modulators
PPI modulators
PPI modulators

Structure:

Cyclic compounds
Mimetics
Cyclic compounds
Cyclic compounds
Mimetics

Targets:

Proteases

References: we are preparing a list of scientific research reports with K784-3118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K784-3118?
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What is the minimum amount of K784-3118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for K784-3118
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for K784-3118

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 K784-3118 available by request