ID: ALA5204211

Max Phase: Preclinical

Molecular Formula: C16H15N3O

Molecular Weight: 265.32

Representations

Canonical SMILES:  CC[C@@H]1COC(c2nccc3c2[nH]c2ccccc23)=N1

Standard InChI:  InChI=1S/C16H15N3O/c1-2-10-9-20-16(18-10)15-14-12(7-8-17-15)11-5-3-4-6-13(11)19-14/h3-8,10,19H,2,9H2,1H3/t10-/m1/s1

Standard InChI Key:  OEWIWBJJHVSKEE-SNVBAGLBSA-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: 265.32

Molecular Weight (Monoisotopic): 265.1215

AlogP: 3.27

#Rotatable Bonds: 2

Polar Surface Area: 50.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.17

CX Basic pKa: 4.43

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: 0.45

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