NA

ID: ALA4226596

Chembl Id: CHEMBL4226596

PubChem CID: 12068775

Max Phase: Preclinical

Molecular Formula: C15H20O4

Molecular Weight: 264.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\CO)CC[C@@H]12

Standard InChI:  InChI=1S/C15H20O4/c1-9-11-6-5-10(8-16)4-3-7-15(2)13(19-15)12(11)18-14(9)17/h4,11-13,16H,1,3,5-8H2,2H3/b10-4-/t11-,12-,13+,15+/m0/s1

Standard InChI Key:  BAURYGOYSLZFPX-GLQWSRQYSA-N

Alternative Forms

1. Parent:

   

   ALA4226596

   Melampomagnolid B

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: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 264.32

Molecular Weight (Monoisotopic): 264.1362

AlogP: 1.73

#Rotatable Bonds: 1

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.34

Np Likeness Score: 3.76

References

1. Alwaseem H, Frisch BJ, Fasan R..  (2018)  Anticancer activity profiling of parthenolide analogs generated via P450-mediated chemoenzymatic synthesis.,  26  (7): [PMID:28826596] [10.1016/j.bmc.2017.08.009]

Source

Source(1):

• Scientific Literature