NA

ID: ALA4226870

Chembl Id: CHEMBL4226870

PubChem CID: 145969732

Max Phase: Preclinical

Molecular Formula: C24H22F6O5

Molecular Weight: 504.42

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(=O)c3ccc(C(F)(F)F)cc3C(F)(F)F)CC[C@@H]12

Standard InChI:  InChI=1S/C24H22F6O5/c1-12-15-7-5-13(4-3-9-22(2)19(35-22)18(15)34-20(12)31)11-33-21(32)16-8-6-14(23(25,26)27)10-17(16)24(28,29)30/h4,6,8,10,15,18-19H,1,3,5,7,9,11H2,2H3/b13-4-/t15-,18-,19+,22+/m0/s1

Standard InChI Key:  IKKNHJJXSYDFQI-USNSCDGGSA-N

Alternative Forms

1. Parent:

   

   ALA4226870

   ---

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: 504.42

Molecular Weight (Monoisotopic): 504.1371

AlogP: 5.64

#Rotatable Bonds: 3

Polar Surface Area: 65.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.04

CX LogD: 6.04

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.18

Np Likeness Score: 1.41

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