((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 4-(4-(2-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl)piperazin-1-yl)-4-oxobutanoate

ID: ALA4472461

PubChem CID: 155535536

Max Phase: Preclinical

Molecular Formula: C29H35FN4O9

Molecular Weight: 602.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)N1CCN(C(=O)Cn3cc(F)c(=O)[nH]c3=O)CC1)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C29H35FN4O9/c1-17-19-6-5-18(4-3-9-29(2)25(43-29)24(19)42-27(17)39)16-41-23(37)8-7-21(35)32-10-12-33(13-11-32)22(36)15-34-14-20(30)26(38)31-28(34)40/h4,14,19,24-25H,1,3,5-13,15-16H2,2H3,(H,31,38,40)/b18-4+/t19-,24-,25-,29+/m0/s1

Standard InChI Key:  OFIFYYMGHYMFLA-DNAUFTMUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4472461

   ---

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: 602.62

Molecular Weight (Monoisotopic): 602.2388

AlogP: 0.43

#Rotatable Bonds: 7

Polar Surface Area: 160.61

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.12

CX Basic pKa: ┄

CX LogP: 0.04

CX LogD: -0.03

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: 0.79

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