((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 2-(5-fluoro-2,4-dioxo-3-(4-(trifluoromethyl)benzyl)-3,4-dihydropyrimidin-1(2H)-yl)acetate

ID: ALA4535367

PubChem CID: 155547995

Max Phase: Preclinical

Molecular Formula: C29H28F4N2O7

Molecular Weight: 592.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)Cn1cc(F)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c1=O)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C29H28F4N2O7/c1-16-20-10-7-18(4-3-11-28(2)24(42-28)23(20)41-26(16)38)15-40-22(36)14-34-13-21(30)25(37)35(27(34)39)12-17-5-8-19(9-6-17)29(31,32)33/h4-6,8-9,13,20,23-24H,1,3,7,10-12,14-15H2,2H3/b18-4+/t20-,23-,24-,28+/m0/s1

Standard InChI Key:  ZNQPEKZCMNHWNW-QJTHHPEESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4535367

   ---

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: 592.54

Molecular Weight (Monoisotopic): 592.1833

AlogP: 3.52

#Rotatable Bonds: 6

Polar Surface Area: 109.13

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: 0.74

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