(2S,4R)-1-((S)-2-(2-(2-(5-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy)-3,3-difluoropentyloxy)ethoxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4444805

Chembl Id: CHEMBL4444805

PubChem CID: 138693215

Max Phase: Preclinical

Molecular Formula: C53H65F5N6O7S

Molecular Weight: 1025.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCC(F)(F)CCOc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C53H65F5N6O7S/c1-31-22-38-37-10-8-9-11-41(37)61-45(38)46(64(31)29-52(6,7)56)44-39(54)24-36(25-40(44)55)71-19-17-53(57,58)16-18-69-20-21-70-28-43(66)62-48(51(3,4)5)50(68)63-27-35(65)23-42(63)49(67)59-26-33-12-14-34(15-13-33)47-32(2)60-30-72-47/h8-15,24-25,30-31,35,42,46,48,61,65H,16-23,26-29H2,1-7H3,(H,59,67)(H,62,66)/t31-,35-,42+,46-,48-/m1/s1

Standard InChI Key:  KEOMTDRIBPAOQE-DXALMRNBSA-N

Alternative Forms

1. Parent:

   

   ALA4444805

   ---

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: 1025.19

Molecular Weight (Monoisotopic): 1024.4556

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. Kargbo RB..  (2019)  PROTAC-Mediated Degradation of Estrogen Receptor in the Treatment of Cancer.,  10  (10): [PMID:31620216] [10.1021/acsmedchemlett.9b00397]

Source

Source(1):

• Scientific Literature