ID: ALA4087721

Max Phase: Preclinical

Molecular Formula: C22H21FO5

Molecular Weight: 384.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C2\COC/C(=C\c3ccccc3F)C2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C22H21FO5/c1-25-19-9-14(10-20(26-2)22(19)27-3)8-16-12-28-13-17(21(16)24)11-15-6-4-5-7-18(15)23/h4-11H,12-13H2,1-3H3/b16-8+,17-11+

Standard InChI Key:  PLDGPOWLJXICEO-CATZTCIUSA-N

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

Properties

Molecular Weight: 384.40

Molecular Weight (Monoisotopic): 384.1373

AlogP: 3.92

#Rotatable Bonds: 5

Polar Surface Area: 53.99

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: 3.89

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -0.39

References

1. Wu J, Wu S, Shi L, Zhang S, Ren J, Yao S, Yun D, Huang L, Wang J, Li W, Wu X, Qiu P, Liang G..  (2017)  Design, synthesis, and evaluation of asymmetric EF24 analogues as potential anti-cancer agents for lung cancer.,  125  [PMID:27886548] [10.1016/j.ejmech.2016.10.027]

Source

Source(1):

• Scientific Literature