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(2S,4R)-N-((S)-3-((3-(4-(3-((4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)propyl)piperazin-1-yl)-3-oxopropyl)amino)-1-(4-(4-methylthiazol-5-yl)phenyl)-3-oxopropyl)-1-((S)-2-(1-fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide

main product photo

ID: ALA5172485

PubChem CID: 168270261

Max Phase: Preclinical

Molecular Formula: C53H63ClF2N10O8S

Molecular Weight: 1073.66

Associated Items:

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

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCNC(=O)C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c2ccc(-c3scnc3C)cc2)CC1

Standard InChI:  InChI=1S/C53H63ClF2N10O8S/c1-31-46(75-30-60-31)33-9-7-32(8-10-33)39(62-49(70)41-24-35(67)28-66(41)50(71)47(52(2,3)4)63-51(72)53(56)14-15-53)27-44(68)57-16-13-45(69)65-20-18-64(19-21-65)17-6-22-74-43-25-36-40(26-42(43)73-5)58-29-59-48(36)61-34-11-12-38(55)37(54)23-34/h7-12,23,25-26,29-30,35,39,41,47,67H,6,13-22,24,27-28H2,1-5H3,(H,57,68)(H,62,70)(H,63,72)(H,58,59,61)/t35-,39+,41+,47-/m1/s1

Standard InChI Key:  WMQKYBZMAJVTOD-GVXQOCCOSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5172485

    ---

Associated Targets(Human)

HCC827 (1172 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: 1073.66Molecular Weight (Monoisotopic): 1072.4208AlogP: ┄#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. Yu X, Cheng M, Lu K, Shen Y, Zhong Y, Liu J, Xiong Y, Jin J..  (2022)  Exploring Degradation of Mutant and Wild-Type Epidermal Growth Factor Receptors Induced by Proteolysis-Targeting Chimeras.,  65  (12.0): [PMID:35675209] [10.1021/acs.jmedchem.2c00345]

Source

Source(1):

🔙[Back to Compounds]
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