(10Z,26Z)-1^{5},17^{5}-diazatricyclo[27.3.1.1^{13,17}]tetratriaconta-1(33),10,13,15,17(34),26,29,31-octaene-1,17-bis(ylium)

ID: ALA564308

Chembl Id: CHEMBL564308

PubChem CID: 25227562

Max Phase: Preclinical

Molecular Formula: C32H48N2+2

Molecular Weight: 460.75

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H48N2/c1-3-7-11-15-21-31-23-19-28-34(29-31)26-18-14-10-6-2-4-8-12-16-22-32-24-20-27-33(30-32)25-17-13-9-5-1/h11-12,15-16,19-20,23-24,27-30H,1-10,13-14,17-18,21-22,25-26H2/q+2/b15-11-,16-12-

Standard InChI Key:  QKEZYVWHBBLGIK-NFLUSIDLSA-N

Alternative Forms

1. Parent:

   

   ALA564308

   (10Z,26Z)-1,17-diazoniatricyclo[27.3.1.113,17]tetratriaconta-1(32),10,13(34),14,16,26,29(33),30-octaene

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: 460.75

Molecular Weight (Monoisotopic): 460.3807

AlogP: 7.63

#Rotatable Bonds: ┄

Polar Surface Area: 7.76

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: 0.80

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