(S)-5-(((2R,3R,5S,6S)-6-((5-((3R,4R,5R,7R)-7-(2-cyanoethyl)-4-hydroxy-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: ALA5194640

PubChem CID: 168285032

Max Phase: Preclinical

Molecular Formula: C29H42N2O7

Molecular Weight: 530.66

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CCC#N)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C

Standard InChI:  InChI=1S/C29H42N2O7/c1-18(9-12-26-28(34)29(17-35-29)16-23(38-26)7-6-14-30)8-11-25-19(2)15-24(21(4)37-25)31-27(33)13-10-20(3)36-22(5)32/h8-10,12-13,19-21,23-26,28,34H,6-7,11,15-17H2,1-5H3,(H,31,33)/b12-9+,13-10-,18-8+/t19-,20-,21+,23+,24+,25-,26+,28+,29+/m0/s1

Standard InChI Key:  XRWUNAKGNOBGOT-VYEOAQHRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5194640

   ---

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: 530.66

Molecular Weight (Monoisotopic): 530.2992

AlogP: 3.28

#Rotatable Bonds: 10

Polar Surface Area: 130.41

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.92

CX Basic pKa: ┄

CX LogP: 1.92

CX LogD: 1.92

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: 2.32

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