ID: ALA5190771

Max Phase: Preclinical

Molecular Formula: C21H28N2

Molecular Weight: 308.47

Representations

Canonical SMILES:  CCCCCCCCCCc1nccc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C21H28N2/c1-2-3-4-5-6-7-8-9-14-20-21-18(15-16-22-20)17-12-10-11-13-19(17)23-21/h10-13,15-16,23H,2-9,14H2,1H3

Standard InChI Key:  BILWFQCMESRQMN-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: 308.47

Molecular Weight (Monoisotopic): 308.2252

AlogP: 6.40

#Rotatable Bonds: 9

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: 6.26

CX LogD: 6.25

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: 0.44

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