ID: ALA5197579

Max Phase: Preclinical

Molecular Formula: C20H26N2

Molecular Weight: 294.44

Representations

Canonical SMILES:  CCCCCCCCCc1nccc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C20H26N2/c1-2-3-4-5-6-7-8-13-19-20-17(14-15-21-19)16-11-9-10-12-18(16)22-20/h9-12,14-15,22H,2-8,13H2,1H3

Standard InChI Key:  KJSXRUNEAOPETH-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: 294.44

Molecular Weight (Monoisotopic): 294.2096

AlogP: 6.01

#Rotatable Bonds: 8

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.64

CX Basic pKa: 5.77

CX LogP: 5.82

CX LogD: 5.81

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: 0.46

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