N016-0043 Screening compound: methyl 2-({10-[(4,5-dihydroxy-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-3-[(3,4,5-trihydroxy-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-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)-4-(methylsulfanyl)butanoate

N016-0043 Screening compound: methyl 2-({10-[(4,5-dihydroxy-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-3-[(3,4,5-trihydroxy-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-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)-4-(methylsulfanyl)butanoate
N016-0043 Screening compound: methyl 2-({10-[(4,5-dihydroxy-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-3-[(3,4,5-trihydroxy-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-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)-4-(methylsulfanyl)butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound N016-0043
methyl 2-({10-[(4,5-dihydroxy-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-3-[(3,4,5-trihydroxy-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-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)-4-(methylsulfanyl)butanoate

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

N016-0043

Molecular Formula

C60H95N3O19S3 (C60 H95 N3 O19 S3)

Compound Name

methyl 2-({10-[(4,5-dihydroxy-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-3-[(3,4,5-trihydroxy-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-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)-4-(methylsulfanyl)butanoate

IUPAC name

methyl 2-{[(2S4aS6aS6bR12aS)-10-[(45-dihydroxy-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-3-[(345-trihydroxy-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}oxan-2-yl)oxy]oxan-2-yl)oxy]-24a6a6b9912a-heptamethyl-13-oxo-12344a566a6b788a910111212a12b1314b-icosahydropicen-2-yl]formamido}-4-(methylsulfanyl)butanoate

SMILES

CC(C)(C(CC[C@@]1(C)[C@](C)(CC[C@@](C)(CC2)C3C[C@@]2(C)C(NC(CCSC)C(OC)=O)=O)C3=C2)[C@](C)(CC3)C1C2=O)C3OC(C(C(C1O)O)OC(C(C(C2O)O)O)OC2C(NC(CCSC)C(OC)=O)=O)OC1C(NC(CCSC)C(OC)=O)=O

InChI

InChI=1S/C60H95N3O19S3/c1-55(2)36-14-20-60(7)46(35(64)28-30-31-29-57(4,22-21-56(31,3)23-24-59(30,60)6)54(75)63-34(18-27-85-13)51(74)78-10)58(36,5)19-15-37(55)79-53-45(41(68)40(67)44(81-53)48(71)62-33(17-26-84-12)50(73)77-9)82-52-42(69)38(65)39(66)43(80-52)47(70)61-32(16-25-83-11)49(72)76-8/h28,31-34,36-46,52-53,65-69H,14-27,29H2,1-13H3,(H,61,70)(H,62,71)(H,63,75)/t31?,32?,33?,34?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,52?,53?,56-,57+,58+,59-,60-/m1/s1

InChI Key

WPVWKRPZRBPQKY-SDNDOKAXSA-N

MDL Number (MFCD)

MFCD00808504

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1258.62

Hydrogen Bond Acceptors Count

29.00

Hydrogen Bond Donors Count

8.00

Rotatable Bond Count

28.00

Number of Nitrogen and Oxygen Atoms

22

Partition Coefficient, logP

3.323

Distribution Coefficient, logD

3.323

Water Solubility, LogSw

-3.94

Polar Surface Area

258.177

Acid Dissociation Constant (pKa)

11.77

Base Dissociation Constant (pKb)

-1.03

Number of Chiral Centers

22.00

Percent sp3 carbon bonding

85.00

N016-0043 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Natural Compounds Library (353 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cardiovascular
  • Metabolic
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with N016-0043 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
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Delivery formats for N016-0043
  • 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 N016-0043 available by request