ID: ALA519500

Max Phase: Preclinical

Molecular Formula: C27H42O6

Molecular Weight: 462.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCO[C@H]1O[C@H]2C[C@@](C)(O)[C@H](CC/C(C)=C/[C@H](O)[C@H]3OC(=O)C=C3C)[C@@]3(C)CCC[C@]1(C)[C@H]23

Standard InChI:  InChI=1S/C27H42O6/c1-7-31-24-26(5)12-8-11-25(4)20(27(6,30)15-19(32-24)23(25)26)10-9-16(2)13-18(28)22-17(3)14-21(29)33-22/h13-14,18-20,22-24,28,30H,7-12,15H2,1-6H3/b16-13+/t18-,19-,20+,22-,23+,24-,25+,26+,27+/m0/s1

Standard InChI Key:  JEAJJMDKROSZQC-DZLZAWISSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 462.63

Molecular Weight (Monoisotopic): 462.2981

AlogP: 4.29

#Rotatable Bonds: 7

Polar Surface Area: 85.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.43

CX Basic pKa:

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: 2.49

References

1. Dal Piaz F, Vassallo A, Lepore L, Tosco A, Bader A, De Tommasi N..  (2009)  Sesterterpenes as tubulin tyrosine ligase inhibitors. First insight of structure-activity relationships and discovery of new lead.,  52  (12): [PMID:19459643] [10.1021/jm801637f]

Source

Source(1):

• Scientific Literature