C073-3939 Screening compound: (1S,2R,5S,7R)-3-{3-[benzyl(methyl)amino]propyl}-N~2~-cyclohexyl-N~6~-(3,5-dichlorophenyl)-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 C073-3939
(1S,2R,5S,7R)-3-{3-[benzyl(methyl)amino]propyl}-N~2~-cyclohexyl-N~6~-(3,5-dichlorophenyl)-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

C073-3939

Molecular Formula

C₃₃H₃₈Cl₂N₄O₄ (C33 H38 Cl2 N4 O4)

Compound Name

(1S,2R,5S,7R)-3-{3-[benzyl(methyl)amino]propyl}-N~2~-cyclohexyl-N~6~-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

IUPAC name

(5S7R)-3-{3-[benzyl(methyl)amino]propyl}-N2-cyclohexyl-N6-(35-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-26-dicarboxamide

SMILES

CN(CCCN(C([C@]1([C@H]2C3C(Nc4cc(Cl)cc(Cl)c4)=O)O[C@H]3C=C1)C(NC1CCCCC1)=O)C2=O)Cc1ccccc1

InChI

InChI=1S/C33H38Cl2N4O4/c1-38(20-21-9-4-2-5-10-21)15-8-16-39-29(31(41)36-24-11-6-3-7-12-24)33-14-13-26(43-33)27(28(33)32(39)42)30(40)37-25-18-22(34)17-23(35)19-25/h2,4-5,9-10,13-14,17-19,24,26-29H,3,6-8,11-12,15-16,20H2,1H3,(H,36,41)(H,37,40)/t26-,27?,28-,29?,33-/m0/s1

InChI Key

PKPVAUJGGSQOMJ-WNQLRRQDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

625.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

5.453

Distribution Coefficient, logD

5.453

Water Solubility, LogSw

-5.96

Polar Surface Area

75.869

Acid Dissociation Constant (pK_a)

6.08

Base Dissociation Constant (pK_b)

8.47

Number of Chiral Centers

5.00

Percent sp³ carbon bonding

48.50

C073-3939 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

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)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Antiviral
Infections
Immune system
Antiviral
Infections
Immune system

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 C073-3939 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C073-3939 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for C073-3939
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for C073-3939

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 C073-3939 available by request