ID: ALA4788850

Max Phase: Preclinical

Molecular Formula: C39H58F6N2O4

Molecular Weight: 506.86

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCC2

Standard InChI:  InChI=1S/C35H58N2.2C2HF3O2/c1-2-6-10-14-18-24-34-26-22-31-37(32-34)29-21-17-13-9-5-3-7-11-15-19-25-35-27-23-30-36(33-35)28-20-16-12-8-4-1;2*3-2(4,5)1(6)7/h22-23,26-27,30-33H,1-21,24-25,28-29H2;2*(H,6,7)/q+2;;/p-2

Standard InChI Key:  MLIGLTQMQAEUTH-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: 506.86

Molecular Weight (Monoisotopic): 506.4589

AlogP: 9.25

#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: 3.04

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: 0.57

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