ID: ALA4447604

Max Phase: Preclinical

Molecular Formula: C21H23FN2O7

Molecular Weight: 434.42

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)Cn1cc(F)c(=O)[nH]c1=O)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C21H23FN2O7/c1-11-13-6-5-12(4-3-7-21(2)17(31-21)16(13)30-19(11)27)10-29-15(25)9-24-8-14(22)18(26)23-20(24)28/h4,8,13,16-17H,1,3,5-7,9-10H2,2H3,(H,23,26,28)/b12-4+/t13-,16-,17-,21+/m0/s1

Standard InChI Key:  OJPOJGWVGXAYGU-BTBCRLFNSA-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: 434.42

Molecular Weight (Monoisotopic): 434.1489

AlogP: 0.97

#Rotatable Bonds: 4

Polar Surface Area: 119.99

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.12

CX Basic pKa:

CX LogP: 1.50

CX LogD: 1.43

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: 1.49

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