3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-N-methyl-N-[6-methyl-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]propanamide

ID: ALA4443742

PubChem CID: 155516707

Max Phase: Preclinical

Molecular Formula: C26H30F3N5O

Molecular Weight: 485.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)C1CN(C)CCC1N2CCC(=O)N(C)c1c(C(F)(F)F)nc2ccc(C)cn12

Standard InChI:  InChI=1S/C26H30F3N5O/c1-16-5-7-20-18(13-16)19-15-31(3)11-9-21(19)33(20)12-10-23(35)32(4)25-24(26(27,28)29)30-22-8-6-17(2)14-34(22)25/h5-8,13-14,19,21H,9-12,15H2,1-4H3

Standard InChI Key:  PHQVPFUAQROCMD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   16.2326  -13.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9406  -12.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6489  -13.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6489  -13.8767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9431  -14.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2326  -13.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5245  -14.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4275  -14.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9090  -13.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4275  -12.8030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7284  -13.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1361  -12.7569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1361  -14.1772    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479  -13.4691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6396  -14.9188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4274  -15.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0597  -15.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2718  -16.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6919  -16.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9040  -17.6584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6699  -17.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6252  -18.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8338  -18.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3908  -18.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5685  -18.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2009  -19.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6471  -19.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4647  -19.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2394  -20.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3133  -19.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0419  -18.8440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0866  -18.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3985  -17.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7500  -19.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2677  -15.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  6  7  1  0
  4  8  1  0
  9  8  2  0
 10  9  1  0
  3 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  8 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
 27 29  1  0
 22 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 21 33  1  0
 31 34  1  0
 17 35  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4443742

   ---

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: 485.55

Molecular Weight (Monoisotopic): 485.2402

AlogP: 4.63

#Rotatable Bonds: 4

Polar Surface Area: 44.09

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.78

CX LogP: 3.93

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -1.36

References

1. Vanda D, Zajdel P, Soural M..  (2019)  Imidazopyridine-based selective and multifunctional ligands of biological targets associated with psychiatric and neurodegenerative diseases.,  181  [PMID:31404862] [10.1016/j.ejmech.2019.111569]

Source

Source(1):

• Scientific Literature