N064-0029 Screening compound: 5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-3a-[(pyridine-4-carbonyloxy)methyl]-icosahydro-1H-cyclopenta[a]chrysen-9-yl pyridine-4-carboxylate

N064-0029 Screening compound: 5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-3a-[(pyridine-4-carbonyloxy)methyl]-icosahydro-1H-cyclopenta[a]chrysen-9-yl pyridine-4-carboxylate
N064-0029 Screening compound: 5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-3a-[(pyridine-4-carbonyloxy)methyl]-icosahydro-1H-cyclopenta[a]chrysen-9-yl pyridine-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound N064-0029
5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-3a-[(pyridine-4-carbonyloxy)methyl]-icosahydro-1H-cyclopenta[a]chrysen-9-yl pyridine-4-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

N064-0029

Molecular Formula

C42H56N2O4 (C42 H56 N2 O4)

Compound Name

5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-3a-[(pyridine-4-carbonyloxy)methyl]-icosahydro-1H-cyclopenta[a]chrysen-9-yl pyridine-4-carboxylate

IUPAC name

(1R5aR5bR11aR)-5a5b8811a-pentamethyl-1-(prop-1-en-2-yl)-3a-[(pyridine-4-carbonyloxy)methyl]-icosahydro-1H-cyclopenta[a]chrysen-9-yl pyridine-4-carboxylate

SMILES

CC(C)(C(CC1)[C@@](C)(CC2)C(CC3)[C@@]1(C)[C@]1(C)C3C([C@H](CC3)C(C)=C)C3(COC(c3ccncc3)=O)CC1)C2OC(c1ccncc1)=O

InChI

InChI=1S/C42H56N2O4/c1-27(2)30-10-19-42(26-47-36(45)28-13-22-43-23-14-28)21-20-40(6)31(35(30)42)8-9-33-39(5)17-12-34(48-37(46)29-15-24-44-25-16-29)38(3,4)32(39)11-18-41(33,40)7/h13-16,22-25,30-35H,1,8-12,17-21,26H2,2-7H3/t30-,31?,32?,33?,34?,35?,39-,40+,41+,42?/m1/s1

InChI Key

BNQSPFCWHDEXMQ-BRGIVENGSA-N

MDL Number (MFCD)

MFCD02657277

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

652.92

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

8.498

Distribution Coefficient, logD

8.498

Water Solubility, LogSw

-5.99

Polar Surface Area

60.028

Acid Dissociation Constant (pKa)

27.90

Base Dissociation Constant (pKb)

4.55

Number of Chiral Centers

10.00

Percent sp3 carbon bonding

66.70

N064-0029 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

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

CORONAVIRUS Library (20774 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 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
  • Cardiovascular
  • Metabolic
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Structure:
  • Cyclic compounds
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with N064-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of N064-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N064-0029
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  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N064-0029
  • 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 N064-0029 available by request