N094-0036 Screening compound: (1alpha,7beta,14alpha,16beta)-20-ethyl-1,7,8-trihydroxy-16-methoxy-4-(methoxymethyl)aconitan-14-yl acetate

N094-0036 Screening compound: (1alpha,7beta,14alpha,16beta)-20-ethyl-1,7,8-trihydroxy-16-methoxy-4-(methoxymethyl)aconitan-14-yl acetate
N094-0036 Screening compound: (1alpha,7beta,14alpha,16beta)-20-ethyl-1,7,8-trihydroxy-16-methoxy-4-(methoxymethyl)aconitan-14-yl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound N094-0036
(1alpha,7beta,14alpha,16beta)-20-ethyl-1,7,8-trihydroxy-16-methoxy-4-(methoxymethyl)aconitan-14-yl acetate

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

N094-0036

Molecular Formula

C25H39NO7 (C25 H39 NO7)

Compound Name

(1alpha,7beta,14alpha,16beta)-20-ethyl-1,7,8-trihydroxy-16-methoxy-4-(methoxymethyl)aconitan-14-yl acetate

IUPAC name

(4S6S8R9S13S16S)-11-ethyl-8916-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{25}.0^{110}.0^{38}.0^{1317}]nonadecan-4-yl acetate

SMILES

CCN(C[C@@](COC)(CC1)C2C[C@@]3([C@](C[C@H](C4CC56)OC)(C6[C@@H]4OC(C)=O)O)O)C3C25[C@@H]1O

InChI

InChI=1S/C25H39NO7/c1-5-26-11-22(12-31-3)7-6-18(28)25-15-8-14-16(32-4)9-23(29,19(15)20(14)33-13(2)27)24(30,21(25)26)10-17(22)25/h14-21,28-30H,5-12H2,1-4H3/t14?,15?,16-,17?,18+,19?,20+,21?,22+,23-,24+,25?/m0/s1

InChI Key

QAFUNFQLCIKXQS-XFDZMRITSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.415

Distribution Coefficient, logD

0.050

Water Solubility, LogSw

-2.05

Polar Surface Area

84.529

Acid Dissociation Constant (pKa)

13.94

Base Dissociation Constant (pKb)

7.52

Number of Chiral Centers

12.00

Percent sp3 carbon bonding

96.00

N094-0036 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Autophagy-Targeted Library (4564 compounds)

Protein-Protein Interaction Library (218420 compounds)

Natural Compounds Library (353 compounds)

New Agro Library (44492 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Agro:
  • Agro
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with N094-0036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N094-0036?
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What is the minimum amount of N094-0036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N094-0036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N094-0036
  • 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 N094-0036 available by request