parthenolide

ID: ALA540445

Chembl Id: CHEMBL540445

Cas Number: 20554-84-1

PubChem CID: 108068

Max Phase: Phase

Molecular Formula: C15H20O3

Molecular Weight: 248.32

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Parthenolide | NSC-157035 | parthenolide|(-)-Parthenolide|20554-84-1|(1S,2S,4R,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one|CHEMBL540445|NSC-157035|LSM-4225|BDBM50433441|LMPR0103090002|NS00094659|SW220012-1|Q27165422

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1

Standard InChI Key:  KTEXNACQROZXEV-SLXBATTESA-N

Alternative Forms

1. Parent:

   

   ALA540445

   PARTHENOLIDE

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 248.32

Molecular Weight (Monoisotopic): 248.1412

AlogP: 2.76

#Rotatable Bonds: ┄

Polar Surface Area: 38.83

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.29

Np Likeness Score: 3.93

References

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Source

Source(6):

• Scientific Literature
• Sanger Institute Genomics of Drug Sensitivity in Cancer
• Clinical Candidates
• DrugMatrix
• SARS-CoV-2 Screening Data 2020-21
• Fraunhofer HDAC6