Tenellone A

ID: ALA457810

Chembl Id: CHEMBL457810

PubChem CID: 44583991

Max Phase: Preclinical

Molecular Formula: C25H30O7

Molecular Weight: 442.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCc1ccc(O)c(C=O)c1C(=O)c1cc(C)cc(OCC(O)C(C)(C)O)c1O

Standard InChI:  InChI=1S/C25H30O7/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)24(30)17-10-15(3)11-20(23(17)29)32-13-21(28)25(4,5)31/h6,8-12,21,27-29,31H,7,13H2,1-5H3

Standard InChI Key:  AXMCRMUBMNEKLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA457810

   TENELLONE A

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 442.51

Molecular Weight (Monoisotopic): 442.1992

AlogP: 3.47

#Rotatable Bonds: 9

Polar Surface Area: 124.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.63

CX Basic pKa: ┄

CX LogP: 5.30

CX LogD: 5.08

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.27

Np Likeness Score: 1.43

References

1. Zhang C, Ondeyka JG, Herath KB, Guan Z, Collado J, Platas G, Pelaez F, Leavitt PS, Gurnett A, Nare B, Liberator P, Singh SB..  (2005)  Tenellones A and B from a Diaporthe sp.: two highly substituted benzophenone inhibitors of parasite cGMP-dependent protein kinase activity.,  68  (4): [PMID:15844962] [10.1021/np049591n]

Source

Source(1):

• Scientific Literature