N-((S)-5-(((2R,3R,5S,6S)-6-((5-((3R,4R,5R,7R)-4-hydroxy-7-methyl-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-carboxamide

ID: ALA5191718

PubChem CID: 168288269

Max Phase: Preclinical

Molecular Formula: C31H49N3O6

Molecular Weight: 559.75

Names and Identifiers

Canonical SMILES:  CC(/C=C/[C@H]1O[C@H](C)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)NC(=O)N2CCCCC2)C[C@@H]1C

Standard InChI:  InChI=1S/C31H49N3O6/c1-20(10-13-27-29(36)31(19-38-31)18-23(4)39-27)9-12-26-21(2)17-25(24(5)40-26)33-28(35)14-11-22(3)32-30(37)34-15-7-6-8-16-34/h9-11,13-14,21-27,29,36H,6-8,12,15-19H2,1-5H3,(H,32,37)(H,33,35)/b13-10+,14-11-,20-9+/t21-,22-,23+,24+,25+,26-,27+,29+,31+/m0/s1

Standard InChI Key:  ZHUAXJGBLXMCFV-DUEPXHNKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5191718

   ---

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: 559.75

Molecular Weight (Monoisotopic): 559.3621

AlogP: 3.62

#Rotatable Bonds: 8

Polar Surface Area: 112.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.91

CX Basic pKa: ┄

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: ┄

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: 1.59

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