6-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)hexyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

ID: ALA4514658

PubChem CID: 155539490

Max Phase: Preclinical

Molecular Formula: C40H61FN2O5

Molecular Weight: 668.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCCCCCn3cc(F)c(=O)[nH]c3=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C40H61FN2O5/c1-25-14-19-40(34(46)48-23-11-9-8-10-22-43-24-28(41)33(45)42-35(43)47)21-20-38(6)27(32(40)26(25)2)12-13-30-37(5)17-16-31(44)36(3,4)29(37)15-18-39(30,38)7/h12,24-26,29-32,44H,8-11,13-23H2,1-7H3,(H,42,45,47)/t25-,26+,29+,30-,31+,32+,37+,38-,39-,40+/m1/s1

Standard InChI Key:  YAFHVWRQDCPATH-GWJDOWAPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514658

   ---

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: 668.94

Molecular Weight (Monoisotopic): 668.4565

AlogP: 7.80

#Rotatable Bonds: 8

Polar Surface Area: 101.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.44

CX Basic pKa: ┄

CX LogP: 7.59

CX LogD: 7.55

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.17

Np Likeness Score: 1.83

References

1. Liu CM, Huang JY, Sheng LX, Wen XA, Cheng KG..  (2019)  Synthesis and antitumor activity of fluorouracil - oleanolic acid/ursolic acid/glycyrrhetinic acid conjugates.,  10  (8): [PMID:31673307] [10.1039/C9MD00246D]

Source

Source(1):

• Scientific Literature