SID87346851

ID: ALA2143625

Cas Number: 836639-37-3

PubChem CID: 9568665

Max Phase: Preclinical

Molecular Formula: C22H21N7O2

Molecular Weight: 415.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1c(C(=O)NCC2CCCO2)c2nc3ccccc3nc2n1/N=C/c1ccncc1

Standard InChI:  InChI=1S/C22H21N7O2/c23-20-18(22(30)25-13-15-4-3-11-31-15)19-21(28-17-6-2-1-5-16(17)27-19)29(20)26-12-14-7-9-24-10-8-14/h1-2,5-10,12,15H,3-4,11,13,23H2,(H,25,30)/b26-12+

Standard InChI Key:  ZJWLUDUNMLFABX-RPPGKUMJSA-N

Molfile:  

     RDKit          2D

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   -3.8326   -1.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    0.7149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -0.7817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    0.8753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    1.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    0.0467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -1.5730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    4.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8174   -0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4262   -2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    2.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336    2.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    3.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -3.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    3.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    3.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5492   -2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820   -3.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0
  2 24  1  0
  2 30  1  0
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  4 10  2  0
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 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2143625

   (E)-2-amino-1-((pyridin-4-ylmethylene)amino)-N-((tetrahydrofuran-2-yl)methyl)-1H-pyrrolo[2,3-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: 415.46

Molecular Weight (Monoisotopic): 415.1757

AlogP: 2.35

#Rotatable Bonds: 5

Polar Surface Area: 120.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.19

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -1.48

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays