7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-3-(1-ethylpiperidin-4-yl)-5-fluorocinnoline

ID: ALA5179682

PubChem CID: 146585458

Max Phase: Preclinical

Molecular Formula: C23H25FN6

Molecular Weight: 404.49

Names and Identifiers

Canonical SMILES:  CCN1CCC(c2cc3c(F)cc(-c4cc(C)c5nc(C)cn5n4)cc3nn2)CC1

Standard InChI:  InChI=1S/C23H25FN6/c1-4-29-7-5-16(6-8-29)20-12-18-19(24)10-17(11-22(18)27-26-20)21-9-14(2)23-25-15(3)13-30(23)28-21/h9-13,16H,4-8H2,1-3H3

Standard InChI Key:  APXTULSKNLWAOS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    1.0976    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0230    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    1.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -2.0609    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5179682

   ---

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: 404.49

Molecular Weight (Monoisotopic): 404.2125

AlogP: 4.29

#Rotatable Bonds: 3

Polar Surface Area: 59.21

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.97

CX LogP: 3.63

CX LogD: 2.05

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.68

References

1. Wang W, He S, Dong G, Sheng C..  (2022)  Nucleic-Acid-Based Targeted Degradation in Drug Discovery.,  65  (15.0): [PMID:35916496] [10.1021/acs.jmedchem.2c00875]

2. Ahamad S, Bhat SA..  (2022)  The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease.,  65  (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799]

Source

Source(1):

• Scientific Literature