N-(4-methoxybenzyl)-6-(pyridin-4-yl)imidazo[1,2-a]pyridine-3-carboxamide

ID: ALA4874981

PubChem CID: 164626993

Max Phase: Preclinical

Molecular Formula: C21H18N4O2

Molecular Weight: 358.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CNC(=O)c2cnc3ccc(-c4ccncc4)cn23)cc1

Standard InChI:  InChI=1S/C21H18N4O2/c1-27-18-5-2-15(3-6-18)12-24-21(26)19-13-23-20-7-4-17(14-25(19)20)16-8-10-22-11-9-16/h2-11,13-14H,12H2,1H3,(H,24,26)

Standard InChI Key:  BEPGDBKELHCPIP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.7221  -28.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359  -28.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359  -26.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498  -27.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498  -28.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9330  -28.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172  -27.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0070  -26.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1887  -26.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9978  -26.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353  -25.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2534  -25.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0625  -25.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3142  -24.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4877  -24.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0419  -25.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070  -26.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929  -25.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787  -26.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833  -27.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981  -27.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4874981

   ---

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: 358.40

Molecular Weight (Monoisotopic): 358.1430

AlogP: 3.33

#Rotatable Bonds: 5

Polar Surface Area: 68.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.06

CX LogP: 1.75

CX LogD: 1.75

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.34

References

1. Zhang Y, Xia A, Zhang S, Lin G, Liu J, Chen P, Mu B, Jiao Y, Xu W, Chen M, Li L..  (2021)  Discovery of 3,6-disubstutited-imidazo[1,2-a]pyridine derivatives as a new class of CLK1 inhibitors.,  41  [PMID:33662541] [10.1016/j.bmcl.2021.127881]

Source

Source(1):

• Scientific Literature