(S)-N-((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)-4-isobutyramidopent-2-enamide

ID: ALA5208408

PubChem CID: 168297062

Max Phase: Preclinical

Molecular Formula: C29H46N2O6

Molecular Weight: 518.70

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)C(C)C)C[C@@H]1C

Standard InChI:  InChI=1S/C29H46N2O6/c1-17(2)28(34)30-20(5)10-13-26(32)31-23-14-19(4)24(37-22(23)7)11-8-18(3)9-12-25-27(33)29(16-35-29)15-21(6)36-25/h8-10,12-13,17,19-25,27,33H,11,14-16H2,1-7H3,(H,30,34)(H,31,32)/b12-9+,13-10-,18-8+/t19-,20-,21+,22+,23+,24-,25+,27+,29+/m0/s1

Standard InChI Key:  FYWLAKIFCPLXFV-SCIGVGRNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5208408

   ---

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: 518.70

Molecular Weight (Monoisotopic): 518.3356

AlogP: 3.20

#Rotatable Bonds: 9

Polar Surface Area: 109.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.92

CX Basic pKa: ┄

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: 2.08

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