(3S,5S,10S)-10-(4-fluorophenyl)-3-((R)-2-methoxy-6-(5-(trifluoromethyl)-1H-tetrazol-1-yl)phenyl)-1,6-dioxa-9-azaspiro[4.5]decane

ID: ALA5290533

Max Phase: Preclinical

Molecular Formula: C22H21F4N5O3

Molecular Weight: 479.43

Names and Identifiers

Canonical SMILES:  COc1cccc(-n2nnnc2C(F)(F)F)c1[C@H]1CO[C@@]2(C1)OCCN[C@H]2c1ccc(F)cc1

Standard InChI:  InChI=1S/C22H21F4N5O3/c1-32-17-4-2-3-16(31-20(22(24,25)26)28-29-30-31)18(17)14-11-21(34-12-14)19(27-9-10-33-21)13-5-7-15(23)8-6-13/h2-8,14,19,27H,9-12H2,1H3/t14-,19+,21-/m1/s1

Standard InChI Key:  QBYYSIUBCJMHSP-XWRIVVANSA-N

Molfile:  

 
     RDKit          2D

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    1.2277    0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2288    0.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5309    1.5923    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  6 25  1  0
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 27 28  2  0
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 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5290533

   ---

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: 479.43

Molecular Weight (Monoisotopic): 479.1581

AlogP: 3.39

#Rotatable Bonds: 4

Polar Surface Area: 83.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.87

CX LogP: 3.84

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.57

Np Likeness Score: -0.67

References

1. Wu YJ, Meanwell NA..  (2021)  Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design.,  64  (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790]

Source

Source(1):

• Scientific Literature