ID: ALA5174134

Max Phase: Preclinical

Molecular Formula: C16H18N2

Molecular Weight: 238.33

Representations

Canonical SMILES:  CCC(C)Cc1nccc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C16H18N2/c1-3-11(2)10-15-16-13(8-9-17-15)12-6-4-5-7-14(12)18-16/h4-9,11,18H,3,10H2,1-2H3

Standard InChI Key:  FLTDWYDKRPIGEY-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: 238.33

Molecular Weight (Monoisotopic): 238.1470

AlogP: 4.30

#Rotatable Bonds: 3

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.63

CX Basic pKa: 5.73

CX LogP: 3.88

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: 0.39

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