ID: ALA5209378

Max Phase: Preclinical

Molecular Formula: C19H24N2

Molecular Weight: 280.42

Representations

Canonical SMILES:  CCCCCCCCc1nccc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C19H24N2/c1-2-3-4-5-6-7-12-18-19-16(13-14-20-18)15-10-8-9-11-17(15)21-19/h8-11,13-14,21H,2-7,12H2,1H3

Standard InChI Key:  NJYKDYOVVMWKAK-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: 280.42

Molecular Weight (Monoisotopic): 280.1939

AlogP: 5.62

#Rotatable Bonds: 7

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: 5.37

CX LogD: 5.36

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.56

Np Likeness Score: 0.49

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