ID: ALA3905889

Max Phase: Preclinical

Molecular Formula: C17H15N3O2

Molecular Weight: 293.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1cccc(C2NCCc3c2[nH]c2ccccc32)c1

Standard InChI:  InChI=1S/C17H15N3O2/c21-20(22)12-5-3-4-11(10-12)16-17-14(8-9-18-16)13-6-1-2-7-15(13)19-17/h1-7,10,16,18-19H,8-9H2

Standard InChI Key:  URZDISYKQVHHJG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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: 293.33

Molecular Weight (Monoisotopic): 293.1164

AlogP: 3.31

#Rotatable Bonds: 2

Polar Surface Area: 70.96

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.94

CX LogP: 3.31

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -0.30

References

1.  (2014)  Heterocyclic compounds as inhibitors of the sodium iodide symporter, 

2. Kamboj A, Sihag B, Brar DS, Kaur A, Salunke DB..  (2021)  Structure activity relationship in β-carboline derived anti-malarial agents.,  221  [PMID:34058709] [10.1016/j.ejmech.2021.113536]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data