(S)-5-(((2R,3R,5S,6S)-6-((5-((3R,4R,5R,7S)-7-methoxy-4-((methylcarbamoyl)oxy)-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 acetate

ID: ALA5193399

PubChem CID: 168288788

Max Phase: Preclinical

Molecular Formula: C29H44N2O9

Molecular Weight: 564.68

Names and Identifiers

Canonical SMILES:  CNC(=O)O[C@@H]1[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O[C@H](OC)C[C@@]12CO2

Standard InChI:  InChI=1S/C29H44N2O9/c1-17(9-12-24-27(40-28(34)30-6)29(16-36-29)15-26(35-7)39-24)8-11-23-18(2)14-22(20(4)38-23)31-25(33)13-10-19(3)37-21(5)32/h8-10,12-13,18-20,22-24,26-27H,11,14-16H2,1-7H3,(H,30,34)(H,31,33)/b12-9+,13-10-,17-8+/t18-,19-,20+,22+,23-,24+,26-,27+,29+/m0/s1

Standard InChI Key:  LPMOWOJLXVRHRE-VQXBQXHJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5193399

   ---

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: 564.68

Molecular Weight (Monoisotopic): 564.3047

AlogP: 2.94

#Rotatable Bonds: 10

Polar Surface Area: 133.95

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: ┄

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: 2.27

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