(S)-5-(((2R,3R,5S,6S)-6-((5-((3R,4R,5R,7S)-4-hydroxy-7-methoxy-1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dien-1-yl)-2,5-dimethyltetrahydro-2H-pyran-3-yl)amino)-5-oxopent-3-en-2-yl piperidine-1-carboxylate

ID: ALA5201280

PubChem CID: 168290885

Max Phase: Preclinical

Molecular Formula: C31H48N2O8

Molecular Weight: 576.73

Names and Identifiers

Canonical SMILES:  CO[C@@H]1C[C@@]2(CO2)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(=O)N3CCCCC3)C[C@@H]2C)O1

Standard InChI:  InChI=1S/C31H48N2O8/c1-20(10-13-26-29(35)31(19-38-31)18-28(37-5)41-26)9-12-25-21(2)17-24(23(4)40-25)32-27(34)14-11-22(3)39-30(36)33-15-7-6-8-16-33/h9-11,13-14,21-26,28-29,35H,6-8,12,15-19H2,1-5H3,(H,32,34)/b13-10+,14-11-,20-9+/t21-,22-,23+,24+,25-,26+,28-,29+,31+/m0/s1

Standard InChI Key:  QVARHCCVCHWNOD-RQFNMGTPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5201280

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 576.73

Molecular Weight (Monoisotopic): 576.3411

AlogP: 3.64

#Rotatable Bonds: 9

Polar Surface Area: 119.09

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.91

CX Basic pKa: ┄

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: ┄

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: 1.99

References

1. Ghosh AK, Mishevich JL, Jurica MS..  (2021)  Spliceostatins and Derivatives: Chemical Syntheses and Biological Properties of Potent Splicing Inhibitors.,  84  (5.0): [PMID:33974423] [10.1021/acs.jnatprod.1c00100]

Source

Source(1):

• Scientific Literature