ID: ALA4534417

Max Phase: Preclinical

Molecular Formula: C13H11BrN2

Molecular Weight: 195.25

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ccc2cc3cccc[n+]3cc2c1.[Br-]

Standard InChI:  InChI=1S/C13H11N2.BrH/c14-12-5-4-10-8-13-3-1-2-6-15(13)9-11(10)7-12;/h1-9H,14H2;1H/q+1;/p-1

Standard InChI Key:  OYSXKPIAAZPMSK-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 195.25

Molecular Weight (Monoisotopic): 195.0917

AlogP: 2.16

#Rotatable Bonds: 0

Polar Surface Area: 30.12

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.41

CX LogP: -0.64

CX LogD: -0.64

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.33

Np Likeness Score: 0.04

References

1. Wang XX, Sun SY, Dong QQ, Wu XX, Tang W, Xing YQ..  (2019)  Recent advances in the discovery of indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors.,  10  (10): [PMID:32055299] [10.1039/C9MD00208A]

2. Singh R, Salunke DB..  (2021)  Diverse chemical space of indoleamine-2,3-dioxygenase 1 (Ido1) inhibitors.,  211  [PMID:33341650] [10.1016/j.ejmech.2020.113071]

Source

Source(1):

• Scientific Literature