ID: ALA4745892

Max Phase: Preclinical

Molecular Formula: C38H56F6N2O4

Molecular Weight: 492.84

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2

Standard InChI:  InChI=1S/C34H56N2.2C2HF3O2/c1-3-7-11-15-19-27-35-29-22-26-34(32-35)24-18-14-10-6-2-4-8-12-16-20-28-36-30-21-25-33(31-36)23-17-13-9-5-1;2*3-2(4,5)1(6)7/h21-22,25-26,29-32H,1-20,23-24,27-28H2;2*(H,6,7)/q+2;;/p-2

Standard InChI Key:  LWYPJNVNGDVPLJ-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: 492.84

Molecular Weight (Monoisotopic): 492.4433

AlogP: 8.86

#Rotatable Bonds: 0

Polar Surface Area: 7.76

Molecular Species: NEUTRAL

HBA: 0

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: 0.59

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