ID: ALA484898

Max Phase: Preclinical

Molecular Formula: C25H38O6

Molecular Weight: 434.57

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@]3(C)[C@@H]2[C@H](C[C@@]1(C)O)O[C@@H]3O

Standard InChI:  InChI=1S/C25H38O6/c1-14(11-16(26)20-15(2)12-19(27)31-20)7-8-18-23(3)9-6-10-24(4)21(23)17(30-22(24)28)13-25(18,5)29/h11-12,16-18,20-22,26,28-29H,6-10,13H2,1-5H3/b14-11+/t16-,17-,18+,20-,21+,22-,23+,24+,25+/m0/s1

Standard InChI Key:  DOMUYBKPZYQPSE-FXTKAKNUSA-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: 434.57

Molecular Weight (Monoisotopic): 434.2668

AlogP: 3.25

#Rotatable Bonds: 5

Polar Surface Area: 96.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.43

CX Basic pKa:

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: 2.74

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