ID: ALA496050

Max Phase: Preclinical

Molecular Formula: C25H36O3

Molecular Weight: 384.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C[C@@H]2OC[C@]3(C)CCC[C@](C)([C@H]1CC/C(C)=C/C[C@H]1OC(=O)C=C1C)[C@@H]23

Standard InChI:  InChI=1S/C25H36O3/c1-16(8-10-20-18(3)14-22(26)28-20)7-9-19-17(2)13-21-23-24(4,15-27-21)11-6-12-25(19,23)5/h8,14,19-21,23H,2,6-7,9-13,15H2,1,3-5H3/b16-8+/t19-,20+,21-,23-,24-,25+/m0/s1

Standard InChI Key:  AJPYFXPUFKKLLQ-JMJGNBEHSA-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: 384.56

Molecular Weight (Monoisotopic): 384.2664

AlogP: 5.76

#Rotatable Bonds: 5

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.70

CX Basic pKa:

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: 3.29

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