NA

ID: ALA4225329

Chembl Id: CHEMBL4225329

PubChem CID: 145967602

Max Phase: Preclinical

Molecular Formula: C26H29F3O6

Molecular Weight: 494.51

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(/COC(C(=O)OCC)c3ccc(C(F)(F)F)cc3)CC[C@@H]12

Standard InChI:  InChI=1S/C26H29F3O6/c1-4-32-24(31)20(17-8-10-18(11-9-17)26(27,28)29)33-14-16-6-5-13-25(3)22(35-25)21-19(12-7-16)15(2)23(30)34-21/h6,8-11,19-22H,2,4-5,7,12-14H2,1,3H3/b16-6-/t19-,20?,21-,22+,25+/m0/s1

Standard InChI Key:  GBZQRWHHBUKUIX-KCAWCBOQSA-N

Alternative Forms

1. Parent:

   

   ALA4225329

   ---

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: 494.51

Molecular Weight (Monoisotopic): 494.1916

AlogP: 5.08

#Rotatable Bonds: 6

Polar Surface Area: 74.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.23

CX LogD: 5.23

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: 1.36

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