(2S,4R)-1-((S)-2-(2-(3-(3-(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)propoxy)propoxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4577622

Chembl Id: CHEMBL4577622

PubChem CID: 138693568

Max Phase: Preclinical

Molecular Formula: C52H65F3N6O7S

Molecular Weight: 975.19

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCOc2cc(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/C52H65F3N6O7S/c1-31-22-38-37-12-8-9-13-41(37)58-45(38)46(61(31)29-52(6,7)55)44-39(53)24-36(25-40(44)54)68-21-11-19-66-18-10-20-67-28-43(63)59-48(51(3,4)5)50(65)60-27-35(62)23-42(60)49(64)56-26-33-14-16-34(17-15-33)47-32(2)57-30-69-47/h8-9,12-17,24-25,30-31,35,42,46,48,58,62H,10-11,18-23,26-29H2,1-7H3,(H,56,64)(H,59,63)/t31-,35-,42+,46-,48-/m1/s1

Standard InChI Key:  PMXVLCRRMGVGJX-DXALMRNBSA-N

Alternative Forms

  1. Parent:

    ALA4577622

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Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ESR1 Tclin VHL/Estrogen receptor (42 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: 975.19Molecular Weight (Monoisotopic): 974.4588AlogP: 7.96#Rotatable Bonds: 20
Polar Surface Area: 158.35Molecular Species: NEUTRALHBA: 10HBD: 4
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 4#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.22CX Basic pKa: 4.40CX LogP: 5.60CX LogD: 5.60
Aromatic Rings: 5Heavy Atoms: 69QED Weighted: 0.06Np Likeness Score: -0.49

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