(2S,4R)-1-((S)-2-(3-(2-(3-(4-(4-(5-chloro-4-(2-(dimethylphosphoryl)phenylamino)pyrimidin-2-ylamino)-3-methoxyphenyl)piperazin-1-yl)-3-oxopropoxy)ethoxy)propanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4755940

PubChem CID: 141762740

Max Phase: Preclinical

Molecular Formula: C53H68ClN10O9PS

Molecular Weight: 1087.68

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCN(C(=O)CCOCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1

Standard InChI:  InChI=1S/C53H68ClN10O9PS/c1-34-47(75-33-57-34)36-14-12-35(13-15-36)30-55-50(68)42-29-38(65)32-64(42)51(69)48(53(2,3)4)60-45(66)18-24-72-26-27-73-25-19-46(67)63-22-20-62(21-23-63)37-16-17-40(43(28-37)71-5)59-52-56-31-39(54)49(61-52)58-41-10-8-9-11-44(41)74(6,7)70/h8-17,28,31,33,38,42,48,65H,18-27,29-30,32H2,1-7H3,(H,55,68)(H,60,66)(H2,56,58,59,61)/t38-,42+,48-/m1/s1

Standard InChI Key:  JPRLEZWABUIUJK-AQHSYVBPSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4755940

    ---

Associated Targets(Human)

SR (39847 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: 1087.68Molecular Weight (Monoisotopic): 1086.4318AlogP: #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. Sun N,Ren C,Kong Y,Zhong H,Chen J,Li Y,Zhang J,Zhou Y,Qiu X,Lin H,Song X,Yang X,Jiang B.  (2020)  Development of a Brigatinib degrader (SIAIS117) as a potential treatment for ALK positive cancer resistance.,  193  [PMID:32179332] [10.1016/j.ejmech.2020.112190]

Source