N051-0054 Screening compound: (7S)-10-(sec-butylamino)-1,2,3-trimethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one

N051-0054 Screening compound: (7S)-10-(sec-butylamino)-1,2,3-trimethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one
N051-0054 Screening compound: (7S)-10-(sec-butylamino)-1,2,3-trimethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound N051-0054
(7S)-10-(sec-butylamino)-1,2,3-trimethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one

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

N051-0054

Molecular Formula

C24H32N2O4 (C24 H32 N2 O4)

Compound Name

(7S)-10-(sec-butylamino)-1,2,3-trimethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one

IUPAC name

(10S)-14-[(butan-2-yl)amino]-345-trimethoxy-10-(methylamino)tricyclo[9.5.0.0^{27}]hexadeca-1(16)2(7)351114-hexaen-13-one

SMILES

CCC(C)NC1=CC=C(c(c(CCC2NC)cc(OC)c3OC)c3OC)C2=CC1=O

InChI

InChI=1S/C24H32N2O4/c1-7-14(2)26-19-11-9-16-17(13-20(19)27)18(25-3)10-8-15-12-21(28-4)23(29-5)24(30-6)22(15)16/h9,11-14,18,25H,7-8,10H2,1-6H3,(H,26,27)/t14?,18-/m0/s1

InChI Key

MVPOWILPNMXNGS-IBYPIGCZSA-N

MDL Number (MFCD)

MFCD03267099

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.644

Distribution Coefficient, logD

2.634

Water Solubility, LogSw

-2.89

Polar Surface Area

59.867

Acid Dissociation Constant (pKa)

15.59

Base Dissociation Constant (pKb)

5.74

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.80

N051-0054 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Natural Compounds Library (353 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with N051-0054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N051-0054?
Check Price and Availability of N051-0054, 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 N051-0054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N051-0054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N051-0054
  • 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 N051-0054 available by request