3-Benzyl-5-fluoro-1-((1-(((1aR,7aS,10aS,10bS,E)-1a-methyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[2',3':9,10]cyclodeca[1,2-b]furan-5-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)pyrimidine-2,4(1H,3H)-dione

ID: ALA4545400

PubChem CID: 155552996

Max Phase: Preclinical

Molecular Formula: C29H30FN5O5

Molecular Weight: 547.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(Cn3cc(F)c(=O)n(Cc4ccccc4)c3=O)nn1)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C29H30FN5O5/c1-18-22-11-10-20(9-6-12-29(2)25(40-29)24(22)39-27(18)37)13-34-16-21(31-32-34)15-33-17-23(30)26(36)35(28(33)38)14-19-7-4-3-5-8-19/h3-5,7-9,16-17,22,24-25H,1,6,10-15H2,2H3/b20-9+/t22-,24-,25-,29+/m0/s1

Standard InChI Key:  VVPRFWNPXCJZGM-VYRZFNMKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4545400

   ---

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

Calculated Properties

Molecular Weight: 547.59

Molecular Weight (Monoisotopic): 547.2231

AlogP: 2.59

#Rotatable Bonds: 6

Polar Surface Area: 113.54

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.14

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: 0.53

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