ID: ALA3577063

Max Phase: Preclinical

Molecular Formula: C26H41N2+

Molecular Weight: 381.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  C1=C[C@H]2/C=C/CCCCC/C=C\CCN3C=[N+](CCC3)C[C@H]2[C@@H]2CCCC[C@@H]12

Standard InChI:  InChI=1S/C26H41N2/c1-2-4-6-8-13-24-17-16-23-14-9-10-15-25(23)26(24)21-28-20-12-19-27(22-28)18-11-7-5-3-1/h5,7-8,13,16-17,22-26H,1-4,6,9-12,14-15,18-21H2/q+1/b7-5-,13-8+/t23-,24+,25+,26+/m0/s1

Standard InChI Key:  GOKZRTRDERJNTF-LAKDAWJBSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 381.63

Molecular Weight (Monoisotopic): 381.3264

AlogP: 5.81

#Rotatable Bonds: 0

Polar Surface Area: 6.25

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: 1.35

References

1. Liang Z, Sulzmaier FJ, Yoshida WY, Kelly M, Ramos JW, Williams PG..  (2015)  Neopetrocyclamines A and B, polycyclic diamine alkaloids from the sponge Neopetrosia cf exigua.,  78  (3): [PMID:25585025] [10.1021/np500759r]

Source

Source(1):

• Scientific Literature