3-[1-[(3,5-dimethylisoxazol-4-yl)methyl]pyrazol-4-yl]-1-[(2,5-dimethylpyrazol-3-yl)methyl]imidazolidine-2,4-dione

ID: ALA4514970

PubChem CID: 57422494

Max Phase: Preclinical

Molecular Formula: C18H21N7O3

Molecular Weight: 383.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(CN2CC(=O)N(c3cnn(Cc4c(C)noc4C)c3)C2=O)n(C)n1

Standard InChI:  InChI=1S/C18H21N7O3/c1-11-5-14(22(4)20-11)7-23-10-17(26)25(18(23)27)15-6-19-24(8-15)9-16-12(2)21-28-13(16)3/h5-6,8H,7,9-10H2,1-4H3

Standard InChI Key:  OFZGBITWRBELBF-UHFFFAOYSA-N

Molfile:  

 
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    4.9031  -12.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402  -13.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092  -14.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0209  -14.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200  -15.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5315  -14.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2086  -16.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941  -16.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9539  -17.0218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6158  -17.5012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2762  -17.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0225  -16.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0538  -17.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764  -17.2733    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:

   

   ALA4514970

   1-((1,3-dimethyl-1H-pyrazol-5-yl)methyl)-3-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)imidazolidine-2,4-dione

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: 383.41

Molecular Weight (Monoisotopic): 383.1706

AlogP: 1.55

#Rotatable Bonds: 5

Polar Surface Area: 102.29

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.88

CX Basic pKa: 2.98

CX LogP: -0.29

CX LogD: -0.29

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -2.03

References

1. Fotsing JR, Darmohusodo V, Patron AP, Ching BW, Brady T, Arellano M, Chen Q, Davis TJ, Liu H, Servant G, Zhang L, Williams M, Saganich M, Ditschun T, Tachdjian C, Karanewsky DS..  (2020)  Discovery and Development of S6821 and S7958 as Potent TAS2R8 Antagonists.,  63  (9): [PMID:32330040] [10.1021/acs.jmedchem.0c00388]

Source

Source(1):

• Scientific Literature