SID14744185

ID: ALA1376622

Chembl Id: CHEMBL1376622

PubChem CID: 4101144

Max Phase: Preclinical

Molecular Formula: C22H19N5O

Molecular Weight: 369.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21

Standard InChI:  InChI=1S/C22H19N5O/c1-3-14(2)27-20(26-22(28)15-9-5-4-6-10-15)16(13-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12,14H,3H2,1-2H3,(H,26,28)

Standard InChI Key:  IFWNFAINJCODLT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1376622

   N-(1-butan-2-yl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)benzamide

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

Calculated Properties

Molecular Weight: 369.43

Molecular Weight (Monoisotopic): 369.1590

AlogP: 4.68

#Rotatable Bonds: 4

Polar Surface Area: 83.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -1.35

References

1. PubChem BioAssay data set, 

2.  (2015)  Compounds and methods for treating tuberculosis infection, 

Source

Source(2):

• PubChem BioAssays
• BindingDB Database