ID: ALA484080

Max Phase: Preclinical

Molecular Formula: C25H40O6

Molecular Weight: 436.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CC(=O)O[C@@H]1[C@@H](O)/C=C(\C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2[C@@H](O)C[C@@]1(C)O

Standard InChI:  InChI=1S/C25H40O6/c1-15(11-17(27)21-16(2)12-20(29)31-21)7-8-19-24(4)10-6-9-23(3,14-26)22(24)18(28)13-25(19,5)30/h11-12,17-19,21-22,26-28,30H,6-10,13-14H2,1-5H3/b15-11+/t17-,18-,19+,21-,22-,23-,24+,25+/m0/s1

Standard InChI Key:  LHZPUIQNSMLVPM-URISLNGFSA-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: 436.59

Molecular Weight (Monoisotopic): 436.2825

AlogP: 2.88

#Rotatable Bonds: 6

Polar Surface Area: 107.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.43

CX Basic pKa:

CX LogP: 2.26

CX LogD: 2.25

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: 2.97

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