(10Z,26Z,42Z)-1,17,33-triazatetracyclo[43.3.1.1^{13,17}.1^{29,33}]henpentaconta-1(49),10,13,15,17(51),26,29,31,33(50),42,45,47-dodecaene-1,17,33-tris(ylium)

ID: ALA539192

Chembl Id: CHEMBL539192

PubChem CID: 71717803

Max Phase: Preclinical

Molecular Formula: C48H72N3+3

Molecular Weight: 691.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C1=C\Cc2ccc[n+](c2)CCCCCCCC/C=C\Cc2ccc[n+](c2)CCCCCCCC/C=C\Cc2ccc[n+](c2)CCCCCCCC/1

Standard InChI:  InChI=1S/C48H72N3/c1-4-10-16-22-31-46-34-28-41-50(43-46)38-26-20-14-8-3-6-12-18-24-33-48-36-30-42-51(45-48)39-27-21-15-9-2-5-11-17-23-32-47-35-29-40-49(44-47)37-25-19-13-7-1/h16-18,22-24,28-30,34-36,40-45H,1-15,19-21,25-27,31-33,37-39H2/q+3/b22-16-,23-17-,24-18-

Standard InChI Key:  RBUNLETXDKVEJY-GVDXQGQHSA-N

Alternative Forms

1. Parent:

   

   ALA539192

   1,17,33-Triazoniatetracyclo[43.3.1.113,17.129,33]henpentaconta-1(48),10,13(51),14,16,26,29(50),30,32,42,45(49),46-dodecaene

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: 691.13

Molecular Weight (Monoisotopic): 690.5710

AlogP: 11.45

#Rotatable Bonds: ┄

Polar Surface Area: 11.64

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.47

CX LogD: 1.47

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.16

Np Likeness Score: 0.53

References

1. Casapullo A, Pinto OC, Marzocco S, Autore G, Riccio R..  (2009)  3-Alkylpyridinium alkaloids from the Pacific sponge Haliclona sp.,  72  (2): [PMID:19133758] [10.1021/np800610p]

Source

Source(1):

• Scientific Literature