N-(4-Methyl-3-((6-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-amino)phenyl)-3-(trifluoromethyl)benzamide

ID: ALA4126314

PubChem CID: 138319688

Max Phase: Preclinical

Molecular Formula: C27H20F3N5O

Molecular Weight: 487.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)nc2[nH]ccc12

Standard InChI:  InChI=1S/C27H20F3N5O/c1-16-7-8-20(33-26(36)17-4-2-6-19(12-17)27(28,29)30)13-22(16)34-24-14-23(18-5-3-10-31-15-18)35-25-21(24)9-11-32-25/h2-15H,1H3,(H,33,36)(H2,32,34,35)

Standard InChI Key:  MNEWQRRQMLENPL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    5.2337  -11.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178  -10.6239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0880  -14.3475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7535  -13.1873    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3738  -10.6161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 35 30  1  0
  3 30  1  0
 12 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4126314

   ---

2. Alternative Forms:

   

   ALA4126314

   ---

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: 487.49

Molecular Weight (Monoisotopic): 487.1620

AlogP: 6.95

#Rotatable Bonds: 5

Polar Surface Area: 82.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.35

CX LogP: 5.96

CX LogD: 5.96

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.52

References

1. Huang W, Sun X, Li Y, He Z, Li L, Deng Z, Huang X, Han S, Zhang T, Zhong J, Wang Z, Xu Q, Zhang J, Deng X..  (2018)  Discovery and Identification of Small Molecules as Methuosis Inducers with in Vivo Antitumor Activities.,  61  (12): [PMID:29878764] [10.1021/acs.jmedchem.8b00753]

Source

Source(1):

• Scientific Literature