SID3717248

ID: ALA1424952

Chembl Id: CHEMBL1424952

Cas Number: 303228-70-8

PubChem CID: 2323827

Max Phase: Preclinical

Molecular Formula: C22H18FN5O

Molecular Weight: 387.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1c(NC(=O)c2ccc(F)cc2)c(C#N)c2nc3ccccc3nc21

Standard InChI:  InChI=1S/C22H18FN5O/c1-2-3-12-28-20(27-22(29)14-8-10-15(23)11-9-14)16(13-24)19-21(28)26-18-7-5-4-6-17(18)25-19/h4-11H,2-3,12H2,1H3,(H,27,29)

Standard InChI Key:  IDHVGLAGCDWRFN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1424952

   N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-4-fluorobenzamide

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: 387.42

Molecular Weight (Monoisotopic): 387.1495

AlogP: 4.65

#Rotatable Bonds: 5

Polar Surface Area: 83.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.62

CX Basic pKa:

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -1.73

References

1. PubChem BioAssay data set, 

2.  (2015)  Inhibition of small ubiquitin-like modifier enzymes with substituted pyrrolo[2,3-b]quinoxalines, 

Source

Source(2):

• PubChem BioAssays
• BindingDB Database