C073-2879 Screening compound: (1S,2R,5S,7R)-3-[3-(4-benzylpiperidino)propyl]-N~2~-(2,3-dimethylcyclohexyl)-N~6~-(4-methoxyphenyl)-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 C073-2879
(1S,2R,5S,7R)-3-[3-(4-benzylpiperidino)propyl]-N~2~-(2,3-dimethylcyclohexyl)-N~6~-(4-methoxyphenyl)-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

C073-2879

Molecular Formula

C₄₀H₅₂N₄O₅ (C40 H52 N4 O5)

Compound Name

(1S,2R,5S,7R)-3-[3-(4-benzylpiperidino)propyl]-N~2~-(2,3-dimethylcyclohexyl)-N~6~-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

IUPAC name

(5S7R)-3-[3-(4-benzylpiperidin-1-yl)propyl]-N2-(23-dimethylcyclohexyl)-N6-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-26-dicarboxamide

SMILES

CC(CCC1)C(C)C1NC(C([C@]1([C@H]2C3C(Nc(cc4)ccc4OC)=O)O[C@H]3C=C1)N(CCCN1CCC(Cc3ccccc3)CC1)C2=O)=O

InChI

InChI=1S/C40H52N4O5/c1-26-9-7-12-32(27(26)2)42-38(46)36-40-20-17-33(49-40)34(37(45)41-30-13-15-31(48-3)16-14-30)35(40)39(47)44(36)22-8-21-43-23-18-29(19-24-43)25-28-10-5-4-6-11-28/h4-6,10-11,13-17,20,26-27,29,32-36H,7-9,12,18-19,21-25H2,1-3H3,(H,41,45)(H,42,46)/t26?,27?,32?,33-,34?,35-,36?,40-/m0/s1

InChI Key

KNDXHKOTTFRIQT-BIIKSDPISA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

668.88

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

5.340

Distribution Coefficient, logD

3.655

Water Solubility, LogSw

-5.32

Polar Surface Area

83.420

Acid Dissociation Constant (pK_a)

9.51

Base Dissociation Constant (pK_b)

9.08

Number of Chiral Centers

8.00

Percent sp³ carbon bonding

57.50

C073-2879 in Drug Discovery

Included in Screening Libraries

Cyclic Ugi PPI Library (9586 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:

PPI modulators
Receptor's ligands
PPI modulators

Structure:

Cyclic compounds

Therapeutical areas:

Musculoskeletal
Respiratory tract
Nervous system
Congenital
Skin
Metabolic
Endocrine

Targets:

GPCR

References: we are preparing a list of scientific research reports with C073-2879 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C073-2879?
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What is the minimum amount of C073-2879 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for C073-2879
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for C073-2879

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 C073-2879 available by request