1-vinyl-9H-pyrido[3,4-b]indole-3-carboxylic acid

ID: ALA5205874

Chembl Id: CHEMBL5205874

PubChem CID: 13192928

Max Phase: Preclinical

Molecular Formula: C14H10N2O2

Molecular Weight: 238.25

Names and Identifiers

Canonical SMILES:  C=Cc1nc(C(=O)O)cc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C14H10N2O2/c1-2-10-13-9(7-12(15-10)14(17)18)8-5-3-4-6-11(8)16-13/h2-7,16H,1H2,(H,17,18)

Standard InChI Key:  ICWZJHDBAPKRIX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5205874

   1-Vinyl-beta-carboline-3-carboxylic acid

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 238.25

Molecular Weight (Monoisotopic): 238.0742

AlogP: 3.06

#Rotatable Bonds: 2

Polar Surface Area: 65.98

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.36

CX Basic pKa: 5.39

CX LogP: 1.56

CX LogD: -0.23

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: 0.52

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