{2-ethoxy-4-[(4-phenylamino-6-piperidin-1-yl-[1,3,5]triazin-2-yl)-hydrazonomethyl]-phenoxy}-acetic acid

ID: ALA213896

PubChem CID: 9637100

Max Phase: Preclinical

Molecular Formula: C25H29N7O4

Molecular Weight: 491.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O

Standard InChI:  InChI=1S/C25H29N7O4/c1-2-35-21-15-18(11-12-20(21)36-17-22(33)34)16-26-31-24-28-23(27-19-9-5-3-6-10-19)29-25(30-24)32-13-7-4-8-14-32/h3,5-6,9-12,15-16H,2,4,7-8,13-14,17H2,1H3,(H,33,34)(H2,27,28,29,30,31)/b26-16+

Standard InChI Key:  XAOMYCGKOHNYJF-WGOQTCKBSA-N

Molfile:  

     RDKit          2D

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    2.9384  -10.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352  -11.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698  -10.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304  -12.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0
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  1  2  2  0
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  6  7  2  0
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  3  4  1  0
 28 30  2  0
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 14 15  2  0
  7  8  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA213896

   2-{2-Ethoxy-4-[(E)-{2-[4-(phenylamino)-6-(piperidin-1-YL)-1,3,5-triazin-2-YL]hydrazin-1-ylidene}methyl]phenoxy}acetic 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: 491.55

Molecular Weight (Monoisotopic): 491.2281

AlogP: 3.91

#Rotatable Bonds: 11

Polar Surface Area: 134.09

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.30

CX Basic pKa: 3.58

CX LogP: 3.81

CX LogD: 2.21

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -1.49

References

1. Dayam R, Aiello F, Deng J, Wu Y, Garofalo A, Chen X, Neamati N..  (2006)  Discovery of small molecule integrin alphavbeta3 antagonists as novel anticancer agents.,  49  (15): [PMID:16854058] [10.1021/jm051296s]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays