(2S,4R)-1-((S)-2-((4-((E)-3-(4-((2,4-bis(trifluoromethyl)benzyl)oxy)-3-methoxyphenyl)-2-cyanoacrylamido)butyl)amino)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4570799

Chembl Id: CHEMBL4570799

PubChem CID: 155561684

Max Phase: Preclinical

Molecular Formula: C47H50F6N6O7S

Molecular Weight: 957.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C(\C#N)C(=O)NCCCCC(=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/C47H50F6N6O7S/c1-27-40(67-26-57-27)30-12-9-28(10-13-30)23-56-43(63)36-21-34(60)24-59(36)44(64)41(45(2,3)4)58-39(61)8-6-7-17-55-42(62)32(22-54)18-29-11-16-37(38(19-29)65-5)66-25-31-14-15-33(46(48,49)50)20-35(31)47(51,52)53/h9-16,18-20,26,34,36,41,60H,6-8,17,21,23-25H2,1-5H3,(H,55,62)(H,56,63)(H,58,61)/b32-18+/t34-,36+,41-/m1/s1

Standard InChI Key:  POTUUCUOBIVSIX-BDUCEWPUSA-N

Alternative Forms

1. Parent:

   

   ALA4570799

   ---

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: 957.01

Molecular Weight (Monoisotopic): 956.3366

AlogP: 7.75

#Rotatable Bonds: 17

Polar Surface Area: 182.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.32

CX Basic pKa: 2.65

CX LogP: 5.87

CX LogD: 5.87

Aromatic Rings: 4

Heavy Atoms: 67

QED Weighted: 0.04

Np Likeness Score: -0.71

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