ID: ALA497633

Max Phase: Preclinical

Molecular Formula: C25H38O7

Molecular Weight: 450.57

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

Standard InChI:  InChI=1S/C25H38O7/c1-14(11-16(26)20-15(2)12-19(28)32-20)7-8-18-23(3)9-6-10-24(4,22(29)30)21(23)17(27)13-25(18,5)31/h11-12,16-18,20-21,26-27,31H,6-10,13H2,1-5H3,(H,29,30)/b14-11+/t16-,17-,18+,20-,21+,23+,24+,25+/m0/s1

Standard InChI Key:  KBTVDHNXHONKLZ-SUXGLGSNSA-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: 450.57

Molecular Weight (Monoisotopic): 450.2618

AlogP: 2.97

#Rotatable Bonds: 6

Polar Surface Area: 124.29

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.63

CX Basic pKa:

CX LogP: 2.73

CX LogD: 0.02

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: 2.83

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