(S)-5-(((2R,3R,5S,6S)-6-((5-((2R,3R,4S,6S)-6-(2-(tert-butoxy)-2-oxoethyl)-4-(chloromethyl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)-3-methylpenta-2,4-dien-1-yl)-2,5-dimethyltetrahydro-2H-pyran-3-yl)amino)-5-oxopent-3-en-2-yl isobutyrate

ID: ALA5196008

PubChem CID: 168287662

Max Phase: Preclinical

Molecular Formula: C34H54ClNO9

Molecular Weight: 656.26

Names and Identifiers

Canonical SMILES:  CC(/C=C/[C@H]1O[C@H](CC(=O)OC(C)(C)C)C[C@@](O)(CCl)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(=O)C(C)C)C[C@@H]1C

Standard InChI:  InChI=1S/C34H54ClNO9/c1-20(2)32(40)42-23(5)12-15-29(37)36-26-16-22(4)27(43-24(26)6)13-10-21(3)11-14-28-31(39)34(41,19-35)18-25(44-28)17-30(38)45-33(7,8)9/h10-12,14-15,20,22-28,31,39,41H,13,16-19H2,1-9H3,(H,36,37)/b14-11+,15-12-,21-10+/t22-,23-,24+,25+,26+,27-,28+,31+,34+/m0/s1

Standard InChI Key:  VTMHGNWAKMAYIP-ZIVTWHCVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5196008

   ---

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: 656.26

Molecular Weight (Monoisotopic): 655.3487

AlogP: 4.54

#Rotatable Bonds: 12

Polar Surface Area: 140.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.64

CX Basic pKa: ┄

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.12

Np Likeness Score: 2.04

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