Met_Kinase_Inhibitor

ID: ALA2218936

PubChem CID: 71450808

Max Phase: Preclinical

Molecular Formula: C29H31ClN4O4S

Molecular Weight: 567.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)N2CCN(C)CC2)C(C)=C(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)C1

Standard InChI:  InChI=1S/C29H31ClN4O4S/c1-18-14-20(19(2)27(18)29(36)34-12-10-32(3)11-13-34)15-25-24-17-23(8-9-26(24)31-28(25)35)39(37,38)33(4)22-7-5-6-21(30)16-22/h5-9,15-17H,10-14H2,1-4H3,(H,31,35)/b25-15-

Standard InChI Key:  YIECEZWWJSWRJN-MYYYXRDXSA-N

Molfile:  

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.1880    7.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    6.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9013    6.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8995    8.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4040    6.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8916    7.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4036    7.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    7.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148    6.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7162    7.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6581    8.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4646    8.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738    8.1327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    8.9573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598    7.7202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0567    8.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    8.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599    6.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    6.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    5.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4754    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720    6.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0733    8.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7882    8.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6149    9.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7935    9.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300    5.2483    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3783   10.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5418    8.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1649   10.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9720   10.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9079   10.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2247    9.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0278    9.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5812    9.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3258   10.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5169   10.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3876    9.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  9  2  0
  8  4  2  0
  4  1  1  0
  8  9  1  0
  6  7  1  0
  5  6  1  0
  7  8  1  0
  9  5  1  0
  6 10  2  0
  7 11  2  0
 11 12  1  0
  1 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 24 25  1  0
 12 24  1  0
 25 26  2  0
 26 27  1  0
 27 12  2  0
 20 28  1  0
 27 29  1  0
 25 30  1  0
 26 31  1  0
 31 32  1  0
 31 33  2  0
 32 34  1  0
 32 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2218936

   (3Z)-N-(3-chlorophenyl)-3-[[2,4-dimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopenta-1,3-dien-1-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

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: 567.11

Molecular Weight (Monoisotopic): 566.1755

AlogP: 4.31

#Rotatable Bonds: 5

Polar Surface Area: 90.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.59

CX Basic pKa: 7.03

CX LogP: 3.02

CX LogD: 2.98

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.54

Np Likeness Score: -1.16

References

1. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ..  (2013)  A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery.,  451  (2): [PMID:23398362] [10.1042/bj20121418]

Source

Source(1):

• Scientific Literature