C201-0099 Screening compound: methyl 4-{[3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-10-yl)benzoyl]amino}benzoate

C201-0099 Screening compound: methyl 4-{[3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-10-yl)benzoyl]amino}benzoate
C201-0099 Screening compound: methyl 4-{[3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-10-yl)benzoyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C201-0099
methyl 4-{[3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-10-yl)benzoyl]amino}benzoate

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

C201-0099

Molecular Formula

C27H25N3O5 (C27 H25 N3 O5)

Compound Name

methyl 4-{[3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-10-yl)benzoyl]amino}benzoate

IUPAC name

methyl 4-(3-{49-dimethyl-11-oxo-8-oxa-1012-diazatricyclo[7.3.1.0^{27}]trideca-246-trien-10-yl}benzamido)benzoate

SMILES

CC(CC1N2)(N(c3cc(C(Nc(cc4)ccc4C(OC)=O)=O)ccc3)C2=O)Oc2c1cc(C)cc2

InChI

InChI=1S/C27H25N3O5/c1-16-7-12-23-21(13-16)22-15-27(2,35-23)30(26(33)29-22)20-6-4-5-18(14-20)24(31)28-19-10-8-17(9-11-19)25(32)34-3/h4-14,22H,15H2,1-3H3,(H,28,31)(H,29,33)

InChI Key

MGPRJKHGFMZIKD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14729227

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.817

Distribution Coefficient, logD

4.817

Water Solubility, LogSw

-4.72

Polar Surface Area

77.342

Acid Dissociation Constant (pKa)

10.19

Base Dissociation Constant (pKb)

-2.15

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.20

C201-0099 in Drug Discovery

Included in Screening Libraries

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

Cardiovascular Library (22201 compounds)

Protein-Protein Interaction Library (218420 compounds)

SH2 Library (10483 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with C201-0099 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C201-0099?
Check Price and Availability of C201-0099, 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 C201-0099 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C201-0099
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C201-0099
  • 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 C201-0099 available by request