S731-1194 Screening compound: N1-(3,4-dimethylphenyl)-N11-[(3-fluorophenyl)methyl]-9-oxo-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-1,11-dicarboxamide

Chemical Structure Depiction of ChemDiv screening compound S731-1194
N1-(3,4-dimethylphenyl)-N11-[(3-fluorophenyl)methyl]-9-oxo-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-1,11-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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S731-1194

Molecular Formula

C₂₉H₃₇FN₄O₃ (C29 H37 FN4 O3)

Compound Name

N1-(3,4-dimethylphenyl)-N11-[(3-fluorophenyl)methyl]-9-oxo-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-1,11-dicarboxamide

IUPAC name

(9aR11R12aS)-N1-(34-dimethylphenyl)-N11-[(3-fluorophenyl)methyl]-9-oxo-tetradecahydrocyclopenta[b]15-diazacycloundecane-111-dicarboxamide

SMILES

Cc(cc1)c(C)cc1NC(N(CCCCCCN1)[C@@H](C[C@@H](C2)C(NCc3cccc(F)c3)=O)[C@@H]2C1=O)=O

InChI

InChI=1S/C29H37FN4O3/c1-19-10-11-24(14-20(19)2)33-29(37)34-13-6-4-3-5-12-31-28(36)25-16-22(17-26(25)34)27(35)32-18-21-8-7-9-23(30)15-21/h7-11,14-15,22,25-26H,3-6,12-13,16-18H2,1-2H3,(H,31,36)(H,32,35)(H,33,37)/t22-,25+,26-/m1/s1

InChI Key

TWZQYHGOSHNRKW-ZSQFBXSQSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508.64

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

4.199

Distribution Coefficient, logD

4.199

Water Solubility, LogSw

-4.13

Polar Surface Area

75.108

Acid Dissociation Constant (pK_a)

11.75

Base Dissociation Constant (pK_b)

-0.54

Number of Chiral Centers

3.00

Percent sp³ carbon bonding

48.28

S731-1194 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Macrocycles Library (2450 compounds)

PLpro Library (6343 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Antiviral
Infections
Immune system
Antiviral
Infections
Immune system
Antiviral
Infections
Immune system
Musculoskeletal
Digestive system
Hemic and lymphatic
Cardiovascular
Skin
wounds

Mechanism of action:

PPI modulators
PPI modulators
PPI modulators
PPI modulators

Structure:

Cyclic compounds
Mimetics
Mimetics

References: we are preparing a list of scientific research reports with S731-1194 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S731-1194?
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What is the minimum amount of S731-1194 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for S731-1194
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for S731-1194

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 S731-1194 available by request