ID: ALA5185292

Max Phase: Preclinical

Molecular Formula: C18H16BrFN2

Molecular Weight: 279.34

Representations

Canonical SMILES:  Cn1c2c(c3ccccc31)CC[N+](c1ccc(F)cc1)=C2.[Br-]

Standard InChI:  InChI=1S/C18H16FN2.BrH/c1-20-17-5-3-2-4-15(17)16-10-11-21(12-18(16)20)14-8-6-13(19)7-9-14;/h2-9,12H,10-11H2,1H3;1H/q+1;/p-1

Standard InChI Key:  KXLZOIKZSYTIIF-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 279.34

Molecular Weight (Monoisotopic): 279.1292

AlogP: 3.64

#Rotatable Bonds: 1

Polar Surface Area: 7.94

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.81

CX LogD: 0.81

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.60

Np Likeness Score: -0.25

References

1. Dai JK, Dan WJ, Wan JB..  (2022)  Natural and synthetic β-carboline as a privileged antifungal scaffolds.,  229  [PMID:34954591] [10.1016/j.ejmech.2021.114057]

Source

Source(1):

• Scientific Literature