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(2S,4R)-1-((S)-2-(2-(2-(6-(4-(3-(3-cyano-4-(2,4-dichloro-5-methoxyphenylamino)-6-methoxyquinolin-7-yloxy)propyl)piperazin-1-yl)hexyloxy)ethoxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

main product photo

ID: ALA4797656

PubChem CID: 129072791

Max Phase: Preclinical

Molecular Formula: C57H73Cl2N9O9S

Molecular Weight: 1131.24

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary
This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(CCCCCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)c(OC)cc23)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C57H73Cl2N9O9S/c1-37-53(78-36-63-37)39-14-12-38(13-15-39)32-62-55(71)47-26-41(69)34-68(47)56(72)54(57(2,3)4)65-51(70)35-76-25-24-75-22-10-8-7-9-16-66-18-20-67(21-19-66)17-11-23-77-50-29-45-42(27-49(50)74-6)52(40(31-60)33-61-45)64-46-30-48(73-5)44(59)28-43(46)58/h12-15,27-30,33,36,41,47,54,69H,7-11,16-26,32,34-35H2,1-6H3,(H,61,64)(H,62,71)(H,65,70)/t41-,47+,54-/m1/s1

Standard InChI Key:  VGHMNDGFXSTBOE-NIAYCYJCSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4797656

    ---

Associated Targets(Human)

ABL1 Tclin VHL/BCR-ABL1 (66 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: 1131.24Molecular Weight (Monoisotopic): 1129.4629AlogP: ┄#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. Kargbo RB..  (2020)  Breakthrough in Degradation of BCR-ABL Fusion Protein for the Treatment of Cancer.,  11  (12.0): [PMID:33335652] [10.1021/acsmedchemlett.0c00587]

Source

Source(1):

🔙[Back to Compounds]
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