ID: ALA497037

Max Phase: Preclinical

Molecular Formula: C25H36O5

Molecular Weight: 416.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C[C@H](O)[C@@H]2[C@](C)(CCC[C@@]2(C)C=O)[C@H]1CC/C(C)=C/[C@H](O)[C@H]1OC(=O)C=C1C

Standard InChI:  InChI=1S/C25H36O5/c1-15(11-19(27)22-17(3)13-21(29)30-22)7-8-18-16(2)12-20(28)23-24(4,14-26)9-6-10-25(18,23)5/h11,13-14,18-20,22-23,27-28H,2,6-10,12H2,1,3-5H3/b15-11+/t18-,19-,20-,22-,23-,24-,25+/m0/s1

Standard InChI Key:  FIAASXIBKXGSHS-MONHHEJASA-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: 416.56

Molecular Weight (Monoisotopic): 416.2563

AlogP: 3.89

#Rotatable Bonds: 6

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.43

CX Basic pKa:

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: 3.02

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