2995-2042 Screening compound: 15-(2-hydroxyphenyl)-19-isopropyl-5,9-dimethyl-14,16-dioxo-15-azapentacyclo[10.5.2.0~1,10~.0~4,9~.0~13,17~]nonadec-18-ene-5-carboxylic acid

2995-2042 Screening compound: 15-(2-hydroxyphenyl)-19-isopropyl-5,9-dimethyl-14,16-dioxo-15-azapentacyclo[10.5.2.0~1,10~.0~4,9~.0~13,17~]nonadec-18-ene-5-carboxylic acid
2995-2042 Screening compound: 15-(2-hydroxyphenyl)-19-isopropyl-5,9-dimethyl-14,16-dioxo-15-azapentacyclo[10.5.2.0~1,10~.0~4,9~.0~13,17~]nonadec-18-ene-5-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 2995-2042
15-(2-hydroxyphenyl)-19-isopropyl-5,9-dimethyl-14,16-dioxo-15-azapentacyclo[10.5.2.0~1,10~.0~4,9~.0~13,17~]nonadec-18-ene-5-carboxylic acid

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

2995-2042

Molecular Formula

C30H37NO5 (C30 H37 NO5)

Compound Name

15-(2-hydroxyphenyl)-19-isopropyl-5,9-dimethyl-14,16-dioxo-15-azapentacyclo[10.5.2.0~1,10~.0~4,9~.0~13,17~]nonadec-18-ene-5-carboxylic acid

IUPAC name

15-(2-hydroxyphenyl)-59-dimethyl-1416-dioxo-19-(propan-2-yl)-15-azapentacyclo[10.5.2.0^{110}.0^{49}.0^{1317}]nonadec-18-ene-5-carboxylic acid

SMILES

CC(C)C(C(C1)C(C2C(N3c(cccc4)c4O)=O)C3=O)=CC2(CC2)C1C(C)(CCC1)C2C1(C)C(O)=O

InChI

InChI=1S/C30H37NO5/c1-16(2)18-15-30-13-10-21-28(3,11-7-12-29(21,4)27(35)36)22(30)14-17(18)23-24(30)26(34)31(25(23)33)19-8-5-6-9-20(19)32/h5-6,8-9,15-17,21-24,32H,7,10-14H2,1-4H3,(H,35,36)

InChI Key

QHSKZVKGIKBLPT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02085316

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.199

Distribution Coefficient, logD

1.906

Water Solubility, LogSw

-4.31

Polar Surface Area

73.489

Acid Dissociation Constant (pKa)

5.11

Base Dissociation Constant (pKb)

-6.86

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

63.30

2995-2042 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 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
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 2995-2042 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.
Delivery options for 2995-2042
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Delivery formats for 2995-2042
  • 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 2995-2042 available by request