(S)-5-(((2R,3R,5S,6S)-6-((5-((3R,4S,5R,7S)-4-hydroxy-7-methoxy-6-oxa-1-azaspiro[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: ALA5200172

PubChem CID: 168290361

Max Phase: Preclinical

Molecular Formula: C27H42N2O7

Molecular Weight: 506.64

Names and Identifiers

Canonical SMILES:  CO[C@@H]1C[C@@]2(CN2)[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(C)=O)C[C@@H]2C)O1

Standard InChI:  InChI=1S/C27H42N2O7/c1-16(8-11-23-26(32)27(15-28-27)14-25(33-6)36-23)7-10-22-17(2)13-21(19(4)35-22)29-24(31)12-9-18(3)34-20(5)30/h7-9,11-12,17-19,21-23,25-26,28,32H,10,13-15H2,1-6H3,(H,29,31)/b11-8+,12-9-,16-7+/t17-,18-,19+,21+,22-,23+,25-,26+,27+/m0/s1

Standard InChI Key:  AVLIHJUHQLJEOV-ZIHNGXIUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5200172

   ---

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: 506.64

Molecular Weight (Monoisotopic): 506.2992

AlogP: 2.15

#Rotatable Bonds: 9

Polar Surface Area: 125.26

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.31

CX Basic pKa: 6.89

CX LogP: 1.97

CX LogD: 1.85

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.19

Np Likeness Score: 2.49

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