N-((3,5-difluoropyridin-2-yl)methyl)-2-(3-fluoro-4-(5-azaspiro[2.5]octan-5-yl)piperidin-1-yl)thiazole-5-carboxamide

ID: ALA4875484

PubChem CID: 156735161

Max Phase: Preclinical

Molecular Formula: C22H26F3N5OS

Molecular Weight: 465.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCCC4(CC4)C3)C(F)C2)s1

Standard InChI:  InChI=1S/C22H26F3N5OS/c23-14-8-15(24)17(26-9-14)10-27-20(31)19-11-28-21(32-19)29-7-2-18(16(25)12-29)30-6-1-3-22(13-30)4-5-22/h8-9,11,16,18H,1-7,10,12-13H2,(H,27,31)

Standard InChI Key:  LKPAKMYDZQMMOO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   11.2673  -12.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7537  -13.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450  -12.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426  -12.1750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8722  -12.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1724  -14.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814  -14.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3149  -13.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8331  -12.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0177  -12.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1276  -13.3132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6046  -13.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4140  -13.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7503  -13.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1651  -11.9908    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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  9  4  1  0
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 24 27  1  0
 27 28  1  0
 27 31  1  0
 28 29  1  0
 29 30  1  0
 30  2  1  0
  2 31  1  0
 25 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875484

   ---

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: 465.55

Molecular Weight (Monoisotopic): 465.1810

AlogP: 3.54

#Rotatable Bonds: 5

Polar Surface Area: 61.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.71

CX Basic pKa: 7.53

CX LogP: 2.86

CX LogD: 2.49

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.73

Np Likeness Score: -1.14

References

1. Sabnis RW..  (2021)  Novel Substituted Heterocyclic Carboxamides as Adrenoreceptor ADRAC2 Inhibitors for Treating Diseases.,  12  (9.0): [PMID:34531943] [10.1021/acsmedchemlett.1c00423]

Source

Source(1):

• Scientific Literature