ID: ALA4247346

Max Phase: Preclinical

Molecular Formula: C22H14N4

Molecular Weight: 334.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2c(c1)c1ccncc1n2-n1c2ccccc2c2ccncc21

Standard InChI:  InChI=1S/C22H14N4/c1-3-7-19-15(5-1)17-9-11-23-13-21(17)25(19)26-20-8-4-2-6-16(20)18-10-12-24-14-22(18)26/h1-14H

Standard InChI Key:  XAJANKHEYZUOPN-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 334.38

Molecular Weight (Monoisotopic): 334.1218

AlogP: 5.00

#Rotatable Bonds: 1

Polar Surface Area: 35.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.16

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 6

Heavy Atoms: 26

QED Weighted: 0.42

Np Likeness Score: -0.36

References

1. Suzuki K, Nomura I, Ninomiya M, Tanaka K, Koketsu M..  (2018)  Synthesis and antimicrobial activity of β-carboline derivatives with N2-alkyl modifications.,  28  (17): [PMID:30001916] [10.1016/j.bmcl.2018.06.050]

2. 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