2-ethyl-8-methyl-5-(2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

ID: ALA5273633

Max Phase: Preclinical

Molecular Formula: C22H21F3N4

Molecular Weight: 398.43

Names and Identifiers

Canonical SMILES:  CCN1CCc2c(c3cc(C)ccc3n2-c2c(C(F)(F)F)nc3ccccn23)C1

Standard InChI:  InChI=1S/C22H21F3N4/c1-3-27-11-9-18-16(13-27)15-12-14(2)7-8-17(15)29(18)21-20(22(23,24)25)26-19-6-4-5-10-28(19)21/h4-8,10,12H,3,9,11,13H2,1-2H3

Standard InChI Key:  JPPUZWHATVFVHO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -1.2409    1.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285    0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2567   -0.3484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2408   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -2.2660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -2.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8767   -1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559   -0.2032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -1.4418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -0.6160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    3.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711    1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 27  1  0
 27 28  1  0
  3 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5273633

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 398.43

Molecular Weight (Monoisotopic): 398.1718

AlogP: 4.98

#Rotatable Bonds: 2

Polar Surface Area: 25.47

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.17

CX LogP: 4.64

CX LogD: 4.44

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -1.58

References

1. Dai J, Dan W, Zhang Y, Wang J..  (2018)  Recent developments on synthesis and biological activities of γ-carboline.,  157  [PMID:30103193] [10.1016/j.ejmech.2018.08.015]

Source

Source(1):

• Scientific Literature