(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)pentyloxy)ethoxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA4578800

Chembl Id: CHEMBL4578800

PubChem CID: 138693278

Max Phase: Preclinical

Molecular Formula: C54H69F3N6O7S

Molecular Weight: 1003.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCCCCOc2cc(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/C54H69F3N6O7S/c1-32-24-40-39-14-10-11-15-43(39)60-47(40)48(63(32)30-54(7,8)57)46-41(55)26-38(27-42(46)56)70-21-13-9-12-20-68-22-23-69-29-45(65)61-50(53(4,5)6)52(67)62-28-37(64)25-44(62)51(66)59-33(2)35-16-18-36(19-17-35)49-34(3)58-31-71-49/h10-11,14-19,26-27,31-33,37,44,48,50,60,64H,9,12-13,20-25,28-30H2,1-8H3,(H,59,66)(H,61,65)/t32-,33+,37-,44+,48-,50-/m1/s1

Standard InChI Key:  KCIXKNDPNDCWMB-GXXILBQTSA-N

Alternative Forms

1. Parent:

   

   ALA4578800

   ---

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: 1003.24

Molecular Weight (Monoisotopic): 1002.4901

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

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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