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(2S,4R)-1-((2S)-2-(6-(4-(2-(3-(3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl)piperidin-1-yl)spiro[3.3]heptane-2-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

main product photo

ID: ALA5196472

PubChem CID: 163400984

Max Phase: Preclinical

Molecular Formula: C56H70N12O5S

Molecular Weight: 1023.32

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H]2CC3(C2)C[C@H](N2CCC(c4cnc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)nc4)CC2)C3)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C56H70N12O5S/c1-32(34-10-12-36(13-11-34)48-33(2)60-31-74-48)61-52(72)46-20-42(69)30-67(46)53(73)49(55(3,4)5)62-51(71)37-22-56(23-37)24-41(25-56)65-18-16-35(17-19-65)38-26-58-54(59-27-38)68-39-14-15-40(68)29-66(28-39)45-21-44(63-64-50(45)57)43-8-6-7-9-47(43)70/h6-13,21,26-27,31-32,35,37,39-42,46,49,69-70H,14-20,22-25,28-30H2,1-5H3,(H2,57,64)(H,61,72)(H,62,71)/t32-,37-,39?,40?,41-,42+,46-,49+,56?/m0/s1

Standard InChI Key:  VUZJJKQCAWHVAO-DERLLTFYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5196472

    ---

Associated Targets(Human)

SMARCA2 Tchem Probable global transcription activator SNF2L2 (466 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1023.32Molecular Weight (Monoisotopic): 1022.5313AlogP: ┄#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. Sabnis RW..  (2022)  Novel SMARCA Degraders for Treating Cancer.,  13  (10.0): [PMID:36267129] [10.1021/acsmedchemlett.2c00379]

Source

Source(1):

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