ID: ALA4543370

Max Phase: Preclinical

Molecular Formula: C49H54F6N6O9S

Molecular Weight: 1017.06

Molecule Type: Unknown

Representations

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

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

Properties

Molecular Weight: 1017.06

Molecular Weight (Monoisotopic): 1016.3577

AlogP:

#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

Source(1):

• Scientific Literature