0080-0011 Screening compound: methyl (2alpha,18beta)-3,4-didehydroibogamine-18-carboxylate

0080-0011 Screening compound: methyl (2alpha,18beta)-3,4-didehydroibogamine-18-carboxylate
0080-0011 Screening compound: methyl (2alpha,18beta)-3,4-didehydroibogamine-18-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0080-0011
methyl (2alpha,18beta)-3,4-didehydroibogamine-18-carboxylate

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

0080-0011

Molecular Formula

C21H24N2O2 (C21 H24 N2 O2)

Compound Name

methyl (2alpha,18beta)-3,4-didehydroibogamine-18-carboxylate

IUPAC name

methyl (1R15R18S)-17-ethyl-313-diazapentacyclo[13.3.1.0^{210}.0^{49}.0^{1318}]nonadeca-2(10)4(9)5716-pentaene-1-carboxylate

SMILES

CCC1=C[C@@H](C2)CN(CC3)[C@@H]1[C@@]2(C(OC)=O)c1c3c(cccc2)c2[nH]1

InChI

InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19-,21-/m0/s1

InChI Key

CMKFQVZJOWHHDV-LPLGYCIKSA-N

MDL Number (MFCD)

MFCD00808400

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

336.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.577

Distribution Coefficient, logD

3.576

Water Solubility, LogSw

-3.68

Polar Surface Area

34.710

Acid Dissociation Constant (pKa)

18.70

Base Dissociation Constant (pKb)

4.86

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

47.60

0080-0011 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Soluble Diversity Library (15920 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 0080-0011 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0080-0011?
Check Price and Availability of 0080-0011, 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 0080-0011 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0080-0011
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0080-0011
  • 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 0080-0011 available by request