SID103904392

ID: ALA1978601

PubChem CID: 49830391

Max Phase: Preclinical

Molecular Formula: C26H20FN5O2

Molecular Weight: 453.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(F)c(NC(=O)Nc2ccc(-c3coc4c(-c5cccnc5)cnc(N)c34)cc2)c1

Standard InChI:  InChI=1S/C26H20FN5O2/c1-15-4-9-21(27)22(11-15)32-26(33)31-18-7-5-16(6-8-18)20-14-34-24-19(13-30-25(28)23(20)24)17-3-2-10-29-12-17/h2-14H,1H3,(H2,28,30)(H2,31,32,33)

Standard InChI Key:  WPTLPMIQIGYRNR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -2.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -2.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -3.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -4.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -2.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -4.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -5.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -5.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -4.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -6.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0
  2 10  1  0
  2 15  1  0
  3 27  2  0
  4 13  1  0
  4 17  2  0
  5 13  1  0
  6 22  1  0
  6 27  1  0
  7 20  2  0
  7 28  1  0
  8 26  1  0
  8 27  1  0
  9 10  1  0
  9 11  1  0
  9 13  2  0
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 12 16  1  0
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 14 18  2  0
 14 19  1  0
 16 20  1  0
 16 21  2  0
 18 23  1  0
 19 24  2  0
 21 25  1  0
 22 23  2  0
 22 24  1  0
 25 28  2  0
 26 29  1  0
 26 30  2  0
 29 32  2  0
 30 31  1  0
 31 33  2  0
 31 34  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1978601

   1-[4-(4-Amino-7-pyridin-3-ylfuro[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea

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: 453.48

Molecular Weight (Monoisotopic): 453.1601

AlogP: 6.23

#Rotatable Bonds: 4

Polar Surface Area: 106.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.40

CX Basic pKa: 5.31

CX LogP: 4.56

CX LogD: 4.55

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -1.26

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays