(2S,4R)-1-((S,E)-19-(4-((2,4-bis(trifluoromethyl)benzyl)oxy)-3-methoxyphenyl)-2-(tert-butyl)-18-cyano-4,17-dioxo-7,10,13-trioxa-3,16-diazanonadec-18-enoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4521251

Chembl Id: CHEMBL4521251

PubChem CID: 153534607

Max Phase: Preclinical

Molecular Formula: C51H58F6N6O10S

Molecular Weight: 1061.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C(\C#N)C(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F

Standard InChI:  InChI=1S/C51H58F6N6O10S/c1-31-44(74-30-61-31)34-9-6-32(7-10-34)27-60-47(67)40-25-38(64)28-63(40)48(68)45(49(2,3)4)62-43(65)14-16-70-18-20-72-21-19-71-17-15-59-46(66)36(26-58)22-33-8-13-41(42(23-33)69-5)73-29-35-11-12-37(50(52,53)54)24-39(35)51(55,56)57/h6-13,22-24,30,38,40,45,64H,14-21,25,27-29H2,1-5H3,(H,59,66)(H,60,67)(H,62,65)/b36-22+/t38-,40+,45-/m1/s1

Standard InChI Key:  MVFPCDPEAWPGQF-YYFRRMCLSA-N

Alternative Forms

1. Parent:

   

   ALA4521251

   ---

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: 1061.11

Molecular Weight (Monoisotopic): 1060.3839

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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QED Weighted:

Np Likeness Score:

References

1. Peng L, Zhang Z, Lei C, Li S, Zhang Z, Ren X, Chang Y, Zhang Y, Xu Y, Ding K..  (2019)  Identification of New Small-Molecule Inducers of Estrogen-related Receptor α (ERRα) Degradation.,  10  (5): [PMID:31097997] [10.1021/acsmedchemlett.9b00025]

Source

Source(1):

• Scientific Literature