N016-0018 Screening compound: ethyl 2-[(10-{[4,5-bis(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-3-{[3,4,5-tris(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}oxan-2-yl]oxy}oxan-2-yl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl)formamido]-3-(1H-indol-3-yl)propanoate

N016-0018 Screening compound: ethyl 2-[(10-{[4,5-bis(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-3-{[3,4,5-tris(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}oxan-2-yl]oxy}oxan-2-yl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl)formamido]-3-(1H-indol-3-yl)propanoate
N016-0018 Screening compound: ethyl 2-[(10-{[4,5-bis(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-3-{[3,4,5-tris(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}oxan-2-yl]oxy}oxan-2-yl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl)formamido]-3-(1H-indol-3-yl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound N016-0018
ethyl 2-[(10-{[4,5-bis(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-3-{[3,4,5-tris(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}oxan-2-yl]oxy}oxan-2-yl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl)formamido]-3-(1H-indol-3-yl)propanoate

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

N016-0018

Molecular Formula

C91H114N6O24 (C91 H114 N6 O24)

Compound Name

ethyl 2-[(10-{[4,5-bis(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-3-{[3,4,5-tris(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}oxan-2-yl]oxy}oxan-2-yl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl)formamido]-3-(1H-indol-3-yl)propanoate

IUPAC name

ethyl 2-{[(2S4aS6aS6bR12aS)-10-{[45-bis(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-3-{[345-tris(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}oxan-2-yl]oxy}oxan-2-yl]oxy}-24a6a6b9912a-heptamethyl-13-oxo-12344a566a6b788a910111212a12b1314b-icosahydropicen-2-yl]formamido}-3-(1H-indol-3-yl)propanoate

SMILES

CCOC(C(Cc1c[nH]c2c1cccc2)NC(C(C(C(C1OC(C(C(C2OC(C)=O)OC(C)=O)OC(C)=O)OC2C(NC(Cc2c[nH]c3c2cccc3)C(OCC)=O)=O)OC(C)=O)OC(C)=O)OC1OC(CC1)C(C)(C)C(CC[C@@]2(C)[C@](C)(CC[C@@](C)(CC3)C4C[C@@]3(C)C(NC(Cc3c[nH]c5c3cccc5)C(OCC)=O)=O)C4=C3)[C@@]1(C)C2C3=O)=O)=O

InChI

InChI=1S/C91H114N6O24/c1-16-110-80(106)63(39-52-44-92-60-28-22-19-25-55(52)60)95-78(104)73-70(114-48(5)99)72(116-50(7)101)76(121-84-75(117-51(8)102)71(115-49(6)100)69(113-47(4)98)74(120-84)79(105)96-64(81(107)111-17-2)40-53-45-93-61-29-23-20-26-56(53)61)83(119-73)118-68-32-33-89(13)67(86(68,9)10)31-34-91(15)77(89)66(103)42-58-59-43-88(12,36-35-87(59,11)37-38-90(58,91)14)85(109)97-65(82(108)112-18-3)41-54-46-94-62-30-24-21-27-57(54)62/h19-30,42,44-46,59,63-65,67-77,83-84,92-94H,16-18,31-41,43H2,1-15H3,(H,95,104)(H,96,105)(H,97,109)/t59?,63?,64?,65?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,83?,84?,87-,88+,89+,90-,91-/m1/s1

InChI Key

BBELBBMAOHCYGR-XBUBHNLHSA-N

MDL Number (MFCD)

MFCD00808493

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1675.93

Hydrogen Bond Acceptors Count

36.00

Hydrogen Bond Donors Count

6.00

Rotatable Bond Count

38.00

Number of Nitrogen and Oxygen Atoms

30

Partition Coefficient, logP

10.164

Distribution Coefficient, logD

10.164

Water Solubility, LogSw

-6.08

Polar Surface Area

308.921

Acid Dissociation Constant (pKa)

12.27

Base Dissociation Constant (pKb)

-1.85

Number of Chiral Centers

22.00

Percent sp3 carbon bonding

58.20

N016-0018 in Drug Discovery

Included in Screening Libraries

Natural Compounds Library (353 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with N016-0018 chemical compound. It will be published here after verification.

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Available from 1 mg in Glass Vials or 96-tube racks.
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Delivery formats for N016-0018
  • 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 N016-0018 available by request