ID: ALA5183960

Max Phase: Preclinical

Molecular Formula: C22H16N4O

Molecular Weight: 352.40

Representations

Canonical SMILES:  c1ccc(-c2nc(-c3nnc(C4CC4)o3)cc3c2[nH]c2ccccc23)cc1

Standard InChI:  InChI=1S/C22H16N4O/c1-2-6-13(7-3-1)19-20-16(15-8-4-5-9-17(15)23-20)12-18(24-19)22-26-25-21(27-22)14-10-11-14/h1-9,12,14,23H,10-11H2

Standard InChI Key:  FFWBQEFISBVHRJ-UHFFFAOYSA-N

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: 352.40

Molecular Weight (Monoisotopic): 352.1324

AlogP: 5.31

#Rotatable Bonds: 3

Polar Surface Area: 67.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.15

CX Basic pKa:

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: -0.66

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