(2S,4R)-1-((S)-2-(5-(2-(2,3-difluoro-6-(2-morpholinothiazol-4-yl)phenoxy)acetamido)pentanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA4747580

Chembl Id: CHEMBL4747580

PubChem CID: 154612215

Max Phase: Preclinical

Molecular Formula: C43H53F2N7O7S2

Molecular Weight: 882.07

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCNC(=O)COc2c(-c3csc(N4CCOCC4)n3)ccc(F)c2F)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C43H53F2N7O7S2/c1-25(27-9-11-28(12-10-27)38-26(2)47-24-61-38)48-40(56)33-20-29(53)21-52(33)41(57)39(43(3,4)5)50-34(54)8-6-7-15-46-35(55)22-59-37-30(13-14-31(44)36(37)45)32-23-60-42(49-32)51-16-18-58-19-17-51/h9-14,23-25,29,33,39,53H,6-8,15-22H2,1-5H3,(H,46,55)(H,48,56)(H,50,54)/t25-,29+,33-,39+/m0/s1

Standard InChI Key:  JOZGICGAZBMCJF-JMSDHYLISA-N

Alternative Forms

  1. Parent:

    ALA4747580

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Associated Targets(Human)

AOX1 Tchem Aldehyde oxidase (429 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CWR22R (2180 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AR Tclin VHL/Androgen receptor (497 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 882.07Molecular Weight (Monoisotopic): 881.3416AlogP: 5.39#Rotatable Bonds: 16
Polar Surface Area: 175.32Molecular Species: NEUTRALHBA: 12HBD: 4
#RO5 Violations: 3HBA (Lipinski): 14HBD (Lipinski): 4#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.42CX Basic pKa: 2.74CX LogP: 4.02CX LogD: 4.02
Aromatic Rings: 4Heavy Atoms: 61QED Weighted: 0.11Np Likeness Score: -1.14

References

1. Goracci L,Desantis J,Valeri A,Castellani B,Eleuteri M,Cruciani G.  (2020)  Understanding the Metabolism of Proteolysis Targeting Chimeras (PROTACs): The Next Step toward Pharmaceutical Applications.,  63  (20.0): [PMID:33026811] [10.1021/acs.jmedchem.0c00793]
2. Kargbo RB..  (2021)  Modulating Androgen Receptor in the Therapeutic Intervention for Prostate Cancer and Kennedy's Disease.,  12  (5.0): [PMID:34055209] [10.1021/acsmedchemlett.1c00177]
3. Xiang W, Wang S..  (2022)  Therapeutic Strategies to Target the Androgen Receptor.,  65  (13.0): [PMID:35786895] [10.1021/acs.jmedchem.2c00716]
4. Ha S, Luo G, Xiang H..  (2022)  A Comprehensive Overview of Small-Molecule Androgen Receptor Degraders: Recent Progress and Future Perspectives.,  65  (24.0): [PMID:36459083] [10.1021/acs.jmedchem.2c01487]

Source