But-2-enoic acid (3aR,5R,7R)-8-oxo-9-((R)-3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester

ID: ALA4852756

PubChem CID: 164613406

Max Phase: Preclinical

Molecular Formula: C26H26O9

Molecular Weight: 482.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C/C(=O)O[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3

Standard InChI:  InChI=1S/C26H26O9/c1-5-6-21(27)35-24-15-10-18-17(33-12-34-18)9-14(15)22(23-16(24)11-32-26(23)28)13-7-19(29-2)25(31-4)20(8-13)30-3/h5-10,16,22-24H,11-12H2,1-4H3/b6-5+/t16-,22+,23-,24-/m0/s1

Standard InChI Key:  NGQMAHQAFZCTBL-GRVBUYJHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4852756

   ---

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: 482.49

Molecular Weight (Monoisotopic): 482.1577

AlogP: 3.54

#Rotatable Bonds: 6

Polar Surface Area: 98.75

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: 1.59

References

1. Zhao Y, Li D, Wei M, Du R, Yan Z..  (2021)  The ester derivatives obtained by C-ring modification of podophyllotoxin induce apoptosis and inhibited proliferation in PC-3M cells via down-regulation of PI3K/Akt signaling pathway.,  46  [PMID:34098082] [10.1016/j.bmcl.2021.128174]

Source

Source(1):

• Scientific Literature