2-(5-Amino-2-chloro-phenylamino)-5-quinolin-6-ylmethylene-thiazol-4-one

ID: ALA3728359

PubChem CID: 136059507

Max Phase: Preclinical

Molecular Formula: C19H13ClN4OS

Molecular Weight: 380.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(Cl)c(NC2=NC(=O)/C(=C/c3ccc4ncccc4c3)S2)c1

Standard InChI:  InChI=1S/C19H13ClN4OS/c20-14-5-4-13(21)10-16(14)23-19-24-18(25)17(26-19)9-11-3-6-15-12(8-11)2-1-7-22-15/h1-10H,21H2,(H,23,24,25)/b17-9-

Standard InChI Key:  NCUXQKKLXYTAQV-MFOYZWKCSA-N

Molfile:  

     RDKit          2D

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   -5.2109    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3439   -0.7369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8108    2.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0124   -4.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8154   -4.9238    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -11.9887   -0.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3728359

   ---

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: 380.86

Molecular Weight (Monoisotopic): 380.0499

AlogP: 4.55

#Rotatable Bonds: 2

Polar Surface Area: 80.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.51

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -1.75

References

1.  (2010)  Chemical compounds, 

Source

Source(1):

• Patent Bioactivity Data