4-(5-(3,5-Bis(trifluoromethyl)benzamido)-1H-indol-1-yl)-N-methylpyridine-2-carboxamide

ID: ALA4776487

PubChem CID: 162643196

Max Phase: Preclinical

Molecular Formula: C24H16F6N4O2

Molecular Weight: 506.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(-n2ccc3cc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)ccn1

Standard InChI:  InChI=1S/C24H16F6N4O2/c1-31-22(36)19-12-18(4-6-32-19)34-7-5-13-10-17(2-3-20(13)34)33-21(35)14-8-15(23(25,26)27)11-16(9-14)24(28,29)30/h2-12H,1H3,(H,31,36)(H,33,35)

Standard InChI Key:  MXTMBVXPLWBABL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.0866   -4.6788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -3.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -4.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2541   -2.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0593   -2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3182   -1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3773   -0.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -4.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -4.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9685   -6.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9634   -7.5487    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -4.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8172   -3.8548    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0
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 33 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776487

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 506.41

Molecular Weight (Monoisotopic): 506.1177

AlogP: 5.68

#Rotatable Bonds: 4

Polar Surface Area: 76.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.65

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.41

References

1. Sbenati RM,Zaraei SO,El-Gamal MI,Anbar HS,Tarazi H,Zoghbor MM,Mohamood NA,Khakpour MM,Zaher DM,Omar HA,Alach NN,Shehata MK,El-Gamal R.  (2021)  Design, synthesis, biological evaluation, and modeling studies of novel conformationally-restricted analogues of sorafenib as selective kinase-inhibitory antiproliferative agents against hepatocellular carcinoma cells.,  210  [PMID:33310290] [10.1016/j.ejmech.2020.113081]

Source

Source(1):

• Scientific Literature