C073-3718 Screening compound: (1S,2R,5S,7R)-N~6~-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N~2~-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-3718 Screening compound: (1S,2R,5S,7R)-N~6~-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N~2~-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-3718 Screening compound: (1S,2R,5S,7R)-N~6~-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N~2~-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C073-3718
(1S,2R,5S,7R)-N~6~-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N~2~-(2,3-dimethylcyclohexyl)-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)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C073-3718

Molecular Formula

C33H35ClFN3O6 (C33 H35 ClFN3 O6)

Compound Name

(1S,2R,5S,7R)-N~6~-(3-chloro-4-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N~2~-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

IUPAC name

(5S7R)-N6-(3-chloro-4-fluorophenyl)-3-[(23-dihydro-14-benzodioxin-2-yl)methyl]-N2-(23-dimethylcyclohexyl)-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)cc(Cl)c4F)=O)O[C@H]3C=C1)N(CC1Oc(cccc3)c3OC1)C2=O)=O

InChI

InChI=1S/C33H35ClFN3O6/c1-17-6-5-7-23(18(17)2)37-31(40)29-33-13-12-26(44-33)27(30(39)36-19-10-11-22(35)21(34)14-19)28(33)32(41)38(29)15-20-16-42-24-8-3-4-9-25(24)43-20/h3-4,8-14,17-18,20,23,26-29H,5-7,15-16H2,1-2H3,(H,36,39)(H,37,40)/t17?,18?,20?,23?,26-,27?,28-,29?,33-/m0/s1

InChI Key

KSEPDMOHHIJPNW-VZUABVSXSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

624.11

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.536

Distribution Coefficient, logD

3.269

Water Solubility, LogSw

-4.65

Polar Surface Area

87.866

Acid Dissociation Constant (pKa)

6.16

Base Dissociation Constant (pKb)

-0.35

Number of Chiral Centers

9.00

Percent sp3 carbon bonding

48.50

C073-3718 in Drug Discovery

Included in Screening Libraries

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

Cyclic Ugi PPI Library (9586 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
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with C073-3718 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-3718
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-3718
  • 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 C073-3718 available by request