C073-4961 Screening compound: (1S,2R,5S,7R)-N~2~-cyclohexyl-3-[2-(4-ethylpiperazino)ethyl]-N~6~-(4-isopropylphenyl)-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 C073-4961
(1S,2R,5S,7R)-N~2~-cyclohexyl-3-[2-(4-ethylpiperazino)ethyl]-N~6~-(4-isopropylphenyl)-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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C073-4961

Molecular Formula

C₃₃H₄₇N₅O₄ (C33 H47 N5 O4)

Compound Name

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

IUPAC name

(5S7R)-N2-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-N6-[4-(propan-2-yl)phenyl]-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-26-dicarboxamide

SMILES

CCN1CCN(CCN(C([C@]2([C@H]3C4C(Nc5ccc(C(C)C)cc5)=O)O[C@H]4C=C2)C(NC2CCCCC2)=O)C3=O)CC1

InChI

InChI=1S/C33H47N5O4/c1-4-36-16-18-37(19-17-36)20-21-38-29(31(40)35-24-8-6-5-7-9-24)33-15-14-26(42-33)27(28(33)32(38)41)30(39)34-25-12-10-23(11-13-25)22(2)3/h10-15,22,24,26-29H,4-9,16-21H2,1-3H3,(H,34,39)(H,35,40)/t26-,27?,28-,29?,33-/m0/s1

InChI Key

SSCVXOLGVKLGSV-WNQLRRQDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

577.77

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

3.687

Distribution Coefficient, logD

2.894

Water Solubility, LogSw

-3.84

Polar Surface Area

79.295

Acid Dissociation Constant (pK_a)

9.71

Base Dissociation Constant (pK_b)

8.12

Number of Chiral Centers

5.00

Percent sp³ carbon bonding

66.70

C073-4961 in Drug Discovery

Included in Screening Libraries

Cyclic Ugi PPI Library (9586 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:

PPI modulators
PPI modulators
PPI modulators
PPI modulators
PPI modulators

Structure:

Cyclic compounds
Mimetics
Cyclic compounds
Cyclic compounds
Mimetics

References: we are preparing a list of scientific research reports with C073-4961 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C073-4961 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for C073-4961
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for C073-4961

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 C073-4961 available by request