ID: ALA5200650

Max Phase: Preclinical

Molecular Formula: C17H12N4O

Molecular Weight: 288.31

Representations

Canonical SMILES:  NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccn2)n1

Standard InChI:  InChI=1S/C17H12N4O/c18-17(22)14-9-11-10-5-1-2-6-12(10)20-15(11)16(21-14)13-7-3-4-8-19-13/h1-9,20H,(H2,18,22)

Standard InChI Key:  DDECJZFUJAJQRP-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: 288.31

Molecular Weight (Monoisotopic): 288.1011

AlogP: 2.88

#Rotatable Bonds: 2

Polar Surface Area: 84.66

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.89

CX Basic pKa: 2.76

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -0.42

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