SID861018

ID: ALA1313554

Chembl Id: CHEMBL1313554

Cas Number: 840486-02-4

PubChem CID: 662288

Max Phase: Preclinical

Molecular Formula: C20H25N5O2

Molecular Weight: 367.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)NC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12

Standard InChI:  InChI=1S/C20H25N5O2/c1-3-12(2)22-20(26)16-17-19(24-15-9-5-4-8-14(15)23-17)25(18(16)21)11-13-7-6-10-27-13/h4-5,8-9,12-13H,3,6-7,10-11,21H2,1-2H3,(H,22,26)

Standard InChI Key:  DNZJXEJASNLKKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1313554

   2-amino-N-butan-2-yl-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

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: 367.45

Molecular Weight (Monoisotopic): 367.2008

AlogP: 2.87

#Rotatable Bonds: 5

Polar Surface Area: 95.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.33

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -1.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays