N026-0090 Screening compound: 1H-1,2,3-benzotriazol-1-yl 5-({6-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-({11-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxyoxane-2-carboxylate

N026-0090 Screening compound: 1H-1,2,3-benzotriazol-1-yl 5-({6-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-({11-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxyoxane-2-carboxylate
N026-0090 Screening compound: 1H-1,2,3-benzotriazol-1-yl 5-({6-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-({11-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxyoxane-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound N026-0090
1H-1,2,3-benzotriazol-1-yl 5-({6-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-({11-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxyoxane-2-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

N026-0090

Molecular Formula

C60H71N9O16 (C60 H71 N9 O16)

Compound Name

1H-1,2,3-benzotriazol-1-yl 5-({6-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-({11-[(1H-1,2,3-benzotriazol-1-yloxy)carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxyoxane-2-carboxylate

IUPAC name

1H-123-benzotriazol-1-yl 6-{[(6aR6bS8aS11S14bS)-11-[(1H-123-benzotriazol-1-yloxy)carbonyl]-446a6b8a1114b-heptamethyl-14-oxo-12344a566a6b788a910111212a1414a14b-icosahydropicen-3-yl]oxy}-5-({6-[(1H-123-benzotriazol-1-yloxy)carbonyl]-345-trihydroxyoxan-2-yl}oxy)-34-dihydroxyoxane-2-carboxylate

SMILES

CC(C)(C(CC[C@@]1(C)[C@](C)(CC[C@@](C)(CC2)C3C[C@@]2(C)C(On2nnc4c2cccc4)=O)C3=C2)[C@](C)(CC3)C1C2=O)C3OC(C(C(C1O)O)OC(C(C(C2O)O)O)OC2C(On2nnc3c2cccc3)=O)OC1C(On1nnc2c1cccc2)=O

InChI

InChI=1S/C60H71N9O16/c1-55(2)39-20-23-60(7)49(38(70)28-30-31-29-57(4,25-24-56(31,3)26-27-59(30,60)6)54(78)85-69-37-19-13-10-16-34(37)63-66-69)58(39,5)22-21-40(55)79-53-48(44(74)43(73)47(81-53)51(77)84-68-36-18-12-9-15-33(36)62-65-68)82-52-45(75)41(71)42(72)46(80-52)50(76)83-67-35-17-11-8-14-32(35)61-64-67/h8-19,28,31,39-49,52-53,71-75H,20-27,29H2,1-7H3/t31?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,52?,53?,56-,57+,58+,59-,60-/m1/s1

InChI Key

IHQXXGPFRSPNEE-KHBAKWKOSA-N

MDL Number (MFCD)

MFCD00808538

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1174.27

Hydrogen Bond Acceptors Count

26.00

Hydrogen Bond Donors Count

5.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

25

Partition Coefficient, logP

4.470

Distribution Coefficient, logD

4.470

Water Solubility, LogSw

-4.50

Polar Surface Area

264.492

Acid Dissociation Constant (pKa)

11.77

Base Dissociation Constant (pKb)

-4.87

Number of Chiral Centers

19.00

Percent sp3 carbon bonding

60.00

N026-0090 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 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
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • Epigenetic
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with N026-0090 chemical compound. It will be published here after verification.

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Delivery formats for N026-0090
  • 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 N026-0090 available by request