PDGF_RTK_Inhibitor

ID: ALA2218930

Cas Number: 347155-76-4

PubChem CID: 11554659

Product Number: P612671, Order Now?

Max Phase: Preclinical

Molecular Formula: C26H23N3O4S

Molecular Weight: 473.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)c2cc1OC

Standard InChI:  InChI=1S/C26H23N3O4S/c1-16-6-4-5-7-19(16)25(30)29-26(34)28-17-8-10-18(11-9-17)33-22-12-13-27-21-15-24(32-3)23(31-2)14-20(21)22/h4-15H,1-3H3,(H2,28,29,30,34)

Standard InChI Key:  ZXGIBSBJQLLUEE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    6.4301    6.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    5.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420    6.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8574    6.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8581    5.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5735    5.0061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2885    5.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2837    6.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678    6.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142    5.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    5.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    6.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    7.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5634    7.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2757    7.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9878    7.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6996    7.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6956    8.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739    9.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2651    8.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4074    9.1459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    8.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8363    9.1554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5535    8.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    7.9132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5589    7.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2652    9.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9815    8.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928    9.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6877    9.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9655   10.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2572    9.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9853    7.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 11 12  1  0
  1 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 25 27  2  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 28  1  0
 29 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2218930

   PDGF RTK inhibitor

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: 473.55

Molecular Weight (Monoisotopic): 473.1409

AlogP: 5.48

#Rotatable Bonds: 6

Polar Surface Area: 81.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.17

CX Basic pKa: 5.90

CX LogP: 5.47

CX LogD: 5.45

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -1.26

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