ID: ALA483883

Max Phase: Preclinical

Molecular Formula: C27H42O5

Molecular Weight: 446.63

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H42O5/c1-7-30-24-26(5)14-8-13-25(4)21(27(6,29)16-20(32-24)23(25)26)12-10-17(2)9-11-19-18(3)15-22(28)31-19/h9,15,19-21,23-24,29H,7-8,10-14,16H2,1-6H3/b17-9+/t19-,20+,21-,23-,24+,25-,26-,27-/m1/s1

Standard InChI Key:  DKAONKMYHABJMA-XDQACURWSA-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: 446.63

Molecular Weight (Monoisotopic): 446.3032

AlogP: 5.32

#Rotatable Bonds: 7

Polar Surface Area: 64.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.70

CX Basic pKa:

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: 2.78

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