N-(1H-Indol-5-yl)-3-(4-phenoxybenzamido)benzamide

ID: ALA4228325

PubChem CID: 145971184

Max Phase: Preclinical

Molecular Formula: C28H21N3O3

Molecular Weight: 447.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(C(=O)Nc2ccc3[nH]ccc3c2)c1)c1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C28H21N3O3/c32-27(19-9-12-25(13-10-19)34-24-7-2-1-3-8-24)30-22-6-4-5-21(18-22)28(33)31-23-11-14-26-20(17-23)15-16-29-26/h1-18,29H,(H,30,32)(H,31,33)

Standard InChI Key:  FXSGNHLLJPQQTA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   22.5362  -12.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2443  -12.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9539  -12.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9511  -11.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6557   -9.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0742  -10.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7813  -11.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1222  -12.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4165  -10.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7106   -9.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0020   -9.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7124  -11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2937   -9.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5866   -9.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8812   -9.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1746   -9.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8888  -11.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5924  -10.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  5  6  2  0
  6  1  1  0
  7  8  1  0
  7  9  2  0
  5  7  1  0
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  1 19  1  0
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 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 20 22  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4228325

   ---

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: 447.49

Molecular Weight (Monoisotopic): 447.1583

AlogP: 6.46

#Rotatable Bonds: 6

Polar Surface Area: 83.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.76

CX LogD: 5.76

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -1.00

References

1. Wang PF, Zhang YJ, Wang D, Hu HM, Wang ZC, Xu C, Qiu HY, Zhu HL..  (2018)  Design, synthesis, and biological evaluation of new B-RafV600E kinase inhibitors.,  26  (9): [PMID:29602674] [10.1016/j.bmc.2018.03.038]

Source

Source(1):

• Scientific Literature