(2S,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)-3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5192568

PubChem CID: 167739202

Max Phase: Preclinical

Molecular Formula: C23H28F3N3O3S

Molecular Weight: 483.56

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1C(F)(F)F

Standard InChI:  InChI=1S/C23H28F3N3O3S/c1-13-20(33-12-28-13)16-6-5-14(7-17(16)23(24,25)26)10-27-21(32)18-8-15(30)11-29(18)19(31)9-22(2,3)4/h5-7,12,15,18,30H,8-11H2,1-4H3,(H,27,32)/t15-,18+/m1/s1

Standard InChI Key:  ZANQYVSMGGHBCW-QAPCUYQASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5192568

   ---

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: 483.56

Molecular Weight (Monoisotopic): 483.1803

AlogP: 4.15

#Rotatable Bonds: 5

Polar Surface Area: 82.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.82

CX Basic pKa: 2.50

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.67

Np Likeness Score: -1.06

References

1. de Castro GV, Ciulli A..  (2021)  Estimating the cooperativity of PROTAC-induced ternary complexes using ¹⁹F NMR displacement assay.,  12  (10.0): [PMID:34778777] [10.1039/D1MD00215E]

Source

Source(1):

• Scientific Literature