ID: ALA4538150

Max Phase: Preclinical

Molecular Formula: C24H27FN2O9

Molecular Weight: 506.48

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)OCn1cc(F)c(=O)[nH]c1=O)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C24H27FN2O9/c1-13-15-6-5-14(4-3-9-24(2)20(36-24)19(15)35-22(13)31)11-33-17(28)7-8-18(29)34-12-27-10-16(25)21(30)26-23(27)32/h4,10,15,19-20H,1,3,5-9,11-12H2,2H3,(H,26,30,32)/b14-4+/t15-,19-,20-,24+/m0/s1

Standard InChI Key:  WRUCIFBOGNCBEM-JALKFBPJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 506.48

Molecular Weight (Monoisotopic): 506.1701

AlogP: 1.26

#Rotatable Bonds: 7

Polar Surface Area: 146.29

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.08

CX Basic pKa:

CX LogP: 1.71

CX LogD: 1.63

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.19

Np Likeness Score: 1.48

References

1. Ding Y, Li S, Ge W, Liu Z, Zhang X, Wang M, Chen T, Chen Y, Zhang Q..  (2019)  Design and synthesis of parthenolide and 5-fluorouracil conjugates as potential anticancer agents against drug resistant hepatocellular carcinoma.,  183  [PMID:31553932] [10.1016/j.ejmech.2019.111706]

Source

Source(1):

• Scientific Literature