1-(3-((pyrimidin-2-ylimino)methyl)-1H-indazol-6-yl)-3-(thiazol-2-yl)urea

ID: ALA3786498

PubChem CID: 137174988

Max Phase: Preclinical

Molecular Formula: C16H12N8OS

Molecular Weight: 364.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(/C=N/c3ncccn3)n[nH]c2c1)Nc1nccs1

Standard InChI:  InChI=1S/C16H12N8OS/c25-15(22-16-19-6-7-26-16)21-10-2-3-11-12(8-10)23-24-13(11)9-20-14-17-4-1-5-18-14/h1-9H,(H,23,24)(H2,19,21,22,25)/b20-9+

Standard InChI Key:  BRWPEKHABDWLLK-AWQFTUOYSA-N

Molfile:  

     RDKit          2D

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   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858    4.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    6.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    7.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    6.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    5.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -1.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -3.7369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -3.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380   -5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544   -6.0936    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6956   -7.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956   -7.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274   -6.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3786498

   ---

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: 364.39

Molecular Weight (Monoisotopic): 364.0855

AlogP: 3.20

#Rotatable Bonds: 4

Polar Surface Area: 120.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.32

CX Basic pKa: 0.95

CX LogP: 3.09

CX LogD: 2.77

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -1.96

References

1. Yang Z, Fang Z, He W, Wang Z, Gan H, Tian Q, Guo K..  (2016)  Identification of inhibitors for vascular endothelial growth factor receptor by using dynamic combinatorial chemistry.,  26  (7): [PMID:26920800] [10.1016/j.bmcl.2016.02.063]

Source

Source(1):

• Scientific Literature