NA

ID: ALA4225653

Chembl Id: CHEMBL4225653

PubChem CID: 145970139

Max Phase: Preclinical

Molecular Formula: C23H23F3O5

Molecular Weight: 436.43

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(\C)[C@@H](OC(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]12

Standard InChI:  InChI=1S/C23H23F3O5/c1-12-5-4-10-22(3)19(31-22)18-16(13(2)20(27)30-18)11-17(12)29-21(28)14-6-8-15(9-7-14)23(24,25)26/h5-9,16-19H,2,4,10-11H2,1,3H3/b12-5+/t16-,17-,18-,19+,22+/m0/s1

Standard InChI Key:  WZBUAPITNNWISM-BXDCRLSCSA-N

Alternative Forms

1. Parent:

   

   ALA4225653

   ---

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: 436.43

Molecular Weight (Monoisotopic): 436.1498

AlogP: 4.62

#Rotatable Bonds: 2

Polar Surface Area: 65.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: 2.05

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