Cryptosphaerolide

ID: ALA5208863

PubChem CID: 168297505

Max Phase: Preclinical

Molecular Formula: C25H40O8

Molecular Weight: 468.59

Names and Identifiers

Canonical SMILES:  CCC(C)CC(C)CC(O)(CO)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)C[C@H]3C(=O)CO[C@@]3(O)[C@H]3O[C@@]312

Standard InChI:  InChI=1S/C25H40O8/c1-6-14(2)9-15(3)10-23(29,13-26)21(28)32-19-8-7-16(4)22(5)11-17-18(27)12-31-25(17,30)20-24(19,22)33-20/h14-17,19-20,26,29-30H,6-13H2,1-5H3/t14?,15?,16-,17-,19+,20-,22+,23?,24+,25+/m0/s1

Standard InChI Key:  VTCFSWHQPFTFKQ-JBMDUNQHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5208863

   ---

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: 468.59

Molecular Weight (Monoisotopic): 468.2723

AlogP: 1.97

#Rotatable Bonds: 8

Polar Surface Area: 125.82

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.61

CX Basic pKa: ┄

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: 2.76

References

1. Negi A, Murphy PV..  (2021)  Development of Mcl-1 inhibitors for cancer therapy.,  210  [PMID:33333396] [10.1016/j.ejmech.2020.113038]

Source

Source(1):

• Scientific Literature