(2S,4R)-1-((S,E)-16-(4-((2,4-bis(trifluoromethyl)benzyl)oxy)-3-methoxyphenyl)-2-(tert-butyl)-15-cyano-4,14-dioxo-7,10-dioxa-3,13-diazahexadec-15-enoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4543370

Chembl Id: CHEMBL4543370

PubChem CID: 153534602

Max Phase: Preclinical

Molecular Formula: C49H54F6N6O9S

Molecular Weight: 1017.06

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C(\C#N)C(=O)NCCOCCOCCC(=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/C49H54F6N6O9S/c1-29-42(71-28-59-29)32-9-6-30(7-10-32)25-58-45(65)38-23-36(62)26-61(38)46(66)43(47(2,3)4)60-41(63)14-16-68-18-19-69-17-15-57-44(64)34(24-56)20-31-8-13-39(40(21-31)67-5)70-27-33-11-12-35(48(50,51)52)22-37(33)49(53,54)55/h6-13,20-22,28,36,38,43,62H,14-19,23,25-27H2,1-5H3,(H,57,64)(H,58,65)(H,60,63)/b34-20+/t36-,38+,43-/m1/s1

Standard InChI Key:  SJHLGXTZTYFQQR-SYJKBDHJSA-N

Alternative Forms

  1. Parent:

    ALA4543370

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Associated Targets(Human)

ESRRA Tchem Estrogen-related receptor alpha (573 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ESRRA Tchem von Hippel-Lindau disease tumor suppressor/Steroid hormone receptor ERR1 (46 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 1017.06Molecular Weight (Monoisotopic): 1016.3577AlogP: #Rotatable Bonds:
Polar Surface Area: 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: Heavy Atoms: 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