ID: ALA5180087

Max Phase: Preclinical

Molecular Formula: C15H15N3O

Molecular Weight: 253.30

Representations

Canonical SMILES:  CC(C)c1nc(C(N)=O)cc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C15H15N3O/c1-8(2)13-14-10(7-12(18-13)15(16)19)9-5-3-4-6-11(9)17-14/h3-8,17H,1-2H3,(H2,16,19)

Standard InChI Key:  OLFALZXUADJKJD-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: 253.30

Molecular Weight (Monoisotopic): 253.1215

AlogP: 2.94

#Rotatable Bonds: 2

Polar Surface Area: 71.77

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.82

CX Basic pKa: 2.50

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: 0.09

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