(S)-4-(3,3-dimethylureido)-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)pent-2-enamide

ID: ALA5189338

PubChem CID: 168282374

Max Phase: Preclinical

Molecular Formula: C28H45N3O6

Molecular Weight: 519.68

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

Standard InChI:  InChI=1S/C28H45N3O6/c1-17(9-12-24-26(33)28(16-35-28)15-20(4)36-24)8-11-23-18(2)14-22(21(5)37-23)30-25(32)13-10-19(3)29-27(34)31(6)7/h8-10,12-13,18-24,26,33H,11,14-16H2,1-7H3,(H,29,34)(H,30,32)/b12-9+,13-10-,17-8+/t18-,19-,20+,21+,22+,23-,24+,26+,28+/m0/s1

Standard InChI Key:  IPTCDASTQLZPPA-RKGLNNGISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5189338

   ---

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: 519.68

Molecular Weight (Monoisotopic): 519.3308

AlogP: 2.70

#Rotatable Bonds: 8

Polar Surface Area: 112.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.91

CX Basic pKa: ┄

CX LogP: 1.60

CX LogD: 1.60

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: 1.91

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