neopetrosiamine A

ID: ALA1258043

PubChem CID: 49765082

Max Phase: Preclinical

Molecular Formula: C30H52N2

Molecular Weight: 440.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C1=C\CCCCN2CC[C@@H]3[C@@H](CCCC/C=C\CCCCN4C[C@H](CCCC/1)C[C@H]3C4)C2

Standard InChI:  InChI=1S/C30H52N2/c1-3-7-11-15-20-31-22-19-30-28(25-31)18-14-10-6-2-4-8-12-16-21-32-24-27(17-13-9-5-1)23-29(30)26-32/h1-4,27-30H,5-26H2/b3-1-,4-2-/t27-,28+,29+,30-/m1/s1

Standard InChI Key:  VDKGIMKVQUXITF-MYWASIGGSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1258043

   NEOPETROSIAMINE 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: 440.76

Molecular Weight (Monoisotopic): 440.4130

AlogP: 7.46

#Rotatable Bonds: ┄

Polar Surface Area: 6.48

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.53

CX LogP: 7.55

CX LogD: 3.95

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: 0.87

References

1. Wei X, Nieves K, Rodríguez AD..  (2010)  Neopetrosiamine A, biologically active bis-piperidine alkaloid from the Caribbean sea sponge Neopetrosia proxima.,  20  (19): [PMID:20727745] [10.1016/j.bmcl.2010.07.084]

Source

Source(1):

• Scientific Literature