Tenellone B

ID: ALA515063

Chembl Id: CHEMBL515063

PubChem CID: 44583992

Max Phase: Preclinical

Molecular Formula: C25H28O6

Molecular Weight: 424.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCc1ccc(O)c(C=O)c1C(=O)c1cc(C)cc2c1OC(C(C)(C)O)CO2

Standard InChI:  InChI=1S/C25H28O6/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)23(28)17-10-15(3)11-20-24(17)31-21(13-30-20)25(4,5)29/h6,8-12,21,27,29H,7,13H2,1-5H3

Standard InChI Key:  DYNXQZCWMXLZCW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA515063

   TENELLONE B

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: 424.49

Molecular Weight (Monoisotopic): 424.1886

AlogP: 4.16

#Rotatable Bonds: 6

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.85

CX Basic pKa: ┄

CX LogP: 5.31

CX LogD: 5.18

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: 1.84

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