NA

ID: ALA4225569

Chembl Id: CHEMBL4225569

PubChem CID: 145970138

Max Phase: Preclinical

Molecular Formula: C25H25BrO5

Molecular Weight: 485.37

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(/COc3coc(-c4ccc(Br)cc4)c3)CC[C@@H]12

Standard InChI:  InChI=1S/C25H25BrO5/c1-15-20-10-5-16(4-3-11-25(2)23(31-25)22(20)30-24(15)27)13-28-19-12-21(29-14-19)17-6-8-18(26)9-7-17/h4,6-9,12,14,20,22-23H,1,3,5,10-11,13H2,2H3/b16-4-/t20-,22-,23+,25+/m0/s1

Standard InChI Key:  HCBHBLLRPNWARG-LAOXWKQASA-N

Alternative Forms

1. Parent:

   

   ALA4225569

   ---

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: 485.37

Molecular Weight (Monoisotopic): 484.0885

AlogP: 5.84

#Rotatable Bonds: 4

Polar Surface Area: 61.20

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.60

CX LogD: 5.60

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.24

Np Likeness Score: 2.06

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