1-(4-(((5S,6S,9S)-5-(4-fluorophenyl)-9-(2-(trifluoromethoxy)phenyl)-1,7-dioxa-4-azaspiro[5.5]undecan-4-yl)methyl)-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanamine

ID: ALA5285318

Max Phase: Preclinical

Molecular Formula: C27H31F4N5O3

Molecular Weight: 549.57

Names and Identifiers

Canonical SMILES:  CN(C)Cc1[nH]nnc1CN1CCO[C@@]2(CC[C@@H](c3ccccc3OC(F)(F)F)CO2)[C@@H]1c1ccc(F)cc1

Standard InChI:  InChI=1S/C27H31F4N5O3/c1-35(2)15-22-23(33-34-32-22)16-36-13-14-37-26(25(36)18-7-9-20(28)10-8-18)12-11-19(17-38-26)21-5-3-4-6-24(21)39-27(29,30)31/h3-10,19,25H,11-17H2,1-2H3,(H,32,33,34)/t19-,25+,26-/m1/s1

Standard InChI Key:  GXDHHASFXFRRTG-JSRBVGTNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285318

   ---

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: 549.57

Molecular Weight (Monoisotopic): 549.2363

AlogP: 4.77

#Rotatable Bonds: 7

Polar Surface Area: 75.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.14

CX Basic pKa: 6.87

CX LogP: 5.28

CX LogD: 5.36

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.43

Np Likeness Score: -0.55

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