ID: ALA4463151

Max Phase: Preclinical

Molecular Formula: C38H47FN4O9

Molecular Weight: 722.81

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)NCCCCCCNC(=O)Cn1cc(F)c(=O)n(Cc3ccccc3)c1=O)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C38H47FN4O9/c1-25-28-15-14-27(13-10-18-38(2)34(52-38)33(28)51-36(25)48)24-50-32(46)17-16-30(44)40-19-8-3-4-9-20-41-31(45)23-42-22-29(39)35(47)43(37(42)49)21-26-11-6-5-7-12-26/h5-7,11-13,22,28,33-34H,1,3-4,8-10,14-21,23-24H2,2H3,(H,40,44)(H,41,45)/b27-13+/t28-,33-,34-,38+/m0/s1

Standard InChI Key:  VYMJSWWASZASIK-SFECBYKGSA-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: 722.81

Molecular Weight (Monoisotopic): 722.3327

AlogP: 3.07

#Rotatable Bonds: 16

Polar Surface Area: 167.33

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.09

Np Likeness Score: 0.59

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