NA

ID: ALA4225055

Chembl Id: CHEMBL4225055

PubChem CID: 145967587

Max Phase: Preclinical

Molecular Formula: C30H32O6

Molecular Weight: 488.58

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)OCc3ccccc3)c3ccccc3)CC[C@@H]12

Standard InChI:  InChI=1S/C30H32O6/c1-20-24-16-15-22(12-9-17-30(2)27(36-30)26(24)35-28(20)31)18-33-25(23-13-7-4-8-14-23)29(32)34-19-21-10-5-3-6-11-21/h3-8,10-14,24-27H,1,9,15-19H2,2H3/b22-12-/t24-,25?,26-,27+,30+/m0/s1

Standard InChI Key:  OCWJXELQODIRKI-KYXQFMFOSA-N

Alternative Forms

1. Parent:

   

   ALA4225055

   ---

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: 488.58

Molecular Weight (Monoisotopic): 488.2199

AlogP: 5.24

#Rotatable Bonds: 7

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: 5.72

CX LogD: 5.72

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: 1.59

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