ID: ALA4749898

Max Phase: Preclinical

Molecular Formula: C40H60F6N2O4

Molecular Weight: 520.89

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2

Standard InChI:  InChI=1S/C36H60N2.2C2HF3O2/c1-2-5-9-13-17-21-29-37-31-24-28-36(34-37)26-20-16-12-8-4-6-10-14-18-22-30-38-32-23-27-35(33-38)25-19-15-11-7-3-1;2*3-2(4,5)1(6)7/h23-24,27-28,31-34H,1-22,25-26,29-30H2;2*(H,6,7)/q+2;;/p-2

Standard InChI Key:  BTDPNUYYKWWHRW-UHFFFAOYSA-L

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: 520.89

Molecular Weight (Monoisotopic): 520.4746

AlogP: 9.64

#Rotatable Bonds: 0

Polar Surface Area: 7.76

Molecular Species: NEUTRAL

HBA: 0

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: 0.56

References

1. Lin SX,Curtis MA,Sperry J.  (2020)  Pyridine alkaloids with activity in the central nervous system.,  28  (24): [PMID:33120080] [10.1016/j.bmc.2020.115820]

Source

Source(1):

• Scientific Literature