C073-4104 Screening compound: (1S,2R,5S,7R)-3-[3-(4-benzylpiperazino)propyl]-N~2~-cyclohexyl-N~6~-(3-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 C073-4104
(1S,2R,5S,7R)-3-[3-(4-benzylpiperazino)propyl]-N~2~-cyclohexyl-N~6~-(3-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)

Check Price and Availability

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C073-4104

Molecular Formula

C₃₇H₄₇N₅O₅ (C37 H47 N5 O5)

Compound Name

(1S,2R,5S,7R)-3-[3-(4-benzylpiperazino)propyl]-N~2~-cyclohexyl-N~6~-(3-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-benzylpiperazin-1-yl)propyl]-N2-cyclohexyl-N6-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-26-dicarboxamide

SMILES

COc1cccc(NC(C([C@H]2C(N(CCCN3CCN(Cc4ccccc4)CC3)C3C(NC4CCCCC4)=O)=O)[C@H]4O[C@@]23C=C4)=O)c1

InChI

InChI=1S/C37H47N5O5/c1-46-29-15-8-14-28(24-29)39-34(43)31-30-16-17-37(47-30)32(31)36(45)42(33(37)35(44)38-27-12-6-3-7-13-27)19-9-18-40-20-22-41(23-21-40)25-26-10-4-2-5-11-26/h2,4-5,8,10-11,14-17,24,27,30-33H,3,6-7,9,12-13,18-23,25H2,1H3,(H,38,44)(H,39,43)/t30-,31?,32-,33?,37-/m0/s1

InChI Key

OIWXBYMPBMDXPM-IRCNOXHSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

641.81

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

3.705

Distribution Coefficient, logD

3.205

Water Solubility, LogSw

-4.05

Polar Surface Area

86.842

Acid Dissociation Constant (pK_a)

8.85

Base Dissociation Constant (pK_b)

7.74

Number of Chiral Centers

5.00

Percent sp³ carbon bonding

54.10

C073-4104 in Drug Discovery

Included in Screening Libraries

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

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

Therapeutical areas:

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

Targets:

Proteases

References: we are preparing a list of scientific research reports with C073-4104 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C073-4104?
Check Price and Availability of C073-4104, 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 C073-4104 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for C073-4104
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for C073-4104

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 C073-4104 available by request