N-(2-methyl-5-(((6-(trifluoromethyl)pyridin-3-yl)methyl)amino)phenyl)imidazo[1,2-a]pyridine-3-carboxamide

ID: ALA4867269

PubChem CID: 164620953

Max Phase: Preclinical

Molecular Formula: C22H18F3N5O

Molecular Weight: 425.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NCc2ccc(C(F)(F)F)nc2)cc1NC(=O)c1cnc2ccccn12

Standard InChI:  InChI=1S/C22H18F3N5O/c1-14-5-7-16(26-11-15-6-8-19(27-12-15)22(23,24)25)10-17(14)29-21(31)18-13-28-20-4-2-3-9-30(18)20/h2-10,12-13,26H,11H2,1H3,(H,29,31)

Standard InChI Key:  LPRZAUFQZXRQPC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.0761  -14.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8908  -14.7670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4801  -14.0605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147  -12.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136  -13.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216  -13.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313  -13.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284  -12.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198  -11.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069  -11.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063  -13.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994  -13.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908  -13.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5396  -13.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426  -13.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944  -13.8137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011  -14.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005  -14.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492  -15.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950  -15.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957  -15.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505  -14.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2467  -13.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9550  -13.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517  -14.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592  -14.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673  -14.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3633  -13.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553  -13.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013  -12.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0785  -15.5852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  1  3  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
 13 15  2  0
 15 16  1  0
 16 18  2  0
 17 13  1  0
 17 18  1  0
 17 22  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 12 30  2  0
 27  1  1  0
  1 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4867269

   ---

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: 425.41

Molecular Weight (Monoisotopic): 425.1463

AlogP: 4.92

#Rotatable Bonds: 5

Polar Surface Area: 71.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.53

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -2.15

References

1. Lee JW, Park J, Kim J, Kim J, Choi C, Min KH..  (2021)  Discovery of potent colony-stimulating factor 1 receptor inhibitors by replacement of hinge-binder moieties.,  216  [PMID:33689933] [10.1016/j.ejmech.2021.113298]

Source

Source(1):

• Scientific Literature