4-(7-isopropyl-6-oxo-1-(3-phenylpropyl)-5,6-dihydro-1H-imidazo[4,5-g]quinoxalin-2-yl)benzoic acid

ID: ALA497881

PubChem CID: 44190490

Max Phase: Preclinical

Molecular Formula: C28H26N4O3

Molecular Weight: 466.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1nc2cc3c(cc2[nH]c1=O)nc(-c1ccc(C(=O)O)cc1)n3CCCc1ccccc1

Standard InChI:  InChI=1S/C28H26N4O3/c1-17(2)25-27(33)31-21-15-23-24(16-22(21)29-25)32(14-6-9-18-7-4-3-5-8-18)26(30-23)19-10-12-20(13-11-19)28(34)35/h3-5,7-8,10-13,15-17H,6,9,14H2,1-2H3,(H,31,33)(H,34,35)

Standard InChI Key:  NWMCTCYXKOJJHI-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA497881

   4-(7-isopropyl-6-oxo-1-(3-phenylpropyl)-5,6-dihydro-1H-imidazo[4,5-g]quinoxalin-2-yl)benzoic acid

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: 466.54

Molecular Weight (Monoisotopic): 466.2005

AlogP: 5.39

#Rotatable Bonds: 7

Polar Surface Area: 100.87

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.93

CX Basic pKa: 2.78

CX LogP: 5.86

CX LogD: 2.90

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -0.75

References

1. Zhang L, Yan Y, Liu Z, Abliz Z, Liu G..  (2009)  Identification of peptide substrate and small molecule inhibitors of testis-specific serine/threonine kinase1 (TSSK1) by the developed assays.,  52  (14): [PMID:19530700] [10.1021/jm9002846]

Source

Source(1):

• Scientific Literature