ID: ALA4524087

Max Phase: Preclinical

Molecular Formula: C32H54N2O

Molecular Weight: 482.80

Molecule Type: Unknown

Representations

Canonical SMILES:  OC1/C=C\C=C\C=C\CC[C@H]2CN3CCCCCCCCCCCC[C@H]4C[C@H](CN(C1)C4)[C@@H]2CC3

Standard InChI:  InChI=1S/C32H54N2O/c35-31-19-15-11-7-6-10-14-18-29-25-33-21-16-12-8-4-2-1-3-5-9-13-17-28-23-30(32(29)20-22-33)26-34(24-28)27-31/h6-7,10-11,15,19,28-32,35H,1-5,8-9,12-14,16-18,20-27H2/b10-6+,11-7+,19-15-/t28-,29-,30+,31?,32+/m0/s1

Standard InChI Key:  FWLQTNCVIRJADS-NPOARARDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 482.80

Molecular Weight (Monoisotopic): 482.4236

AlogP: 6.99

#Rotatable Bonds: 0

Polar Surface Area: 26.71

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.48

CX LogP: 7.16

CX LogD: 2.39

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: 1.38

References

1. de Oliveira JH, Nascimento AM, Kossuga MH, Cavalcanti BC, Pessoa CO, Moraes MO, Macedo ML, Ferreira AG, Hajdu E, Pinheiro US, Berlinck RG..  (2007)  Cytotoxic alkylpiperidine alkaloids from the Brazilian marine sponge Pachychalina alcaloidifera.,  70  (4): [PMID:17346073] [10.1021/np060450q]

Source

Source(1):

• Scientific Literature