2-((5-Chloro-2-((4-(4-(9-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)-9-oxononyl)piperazin-1-yl)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide

ID: ALA5186599

PubChem CID: 168278893

Max Phase: Preclinical

Molecular Formula: C45H51ClN10O7

Molecular Weight: 879.42

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCCCCCCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC)ncc1Cl

Standard InChI:  InChI=1S/C45H51ClN10O7/c1-47-41(59)29-12-8-9-14-32(29)50-40-31(46)27-48-45(53-40)51-33-18-17-28(26-36(33)63-2)55-24-22-54(23-25-55)21-10-6-4-3-5-7-16-37(57)49-34-15-11-13-30-39(34)44(62)56(43(30)61)35-19-20-38(58)52-42(35)60/h8-9,11-15,17-18,26-27,35H,3-7,10,16,19-25H2,1-2H3,(H,47,59)(H,49,57)(H,52,58,60)(H2,48,50,51,53)

Standard InChI Key:  VNYWXAMJQYWVAE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5186599

    ---

Associated Targets(Human)

PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTK2 Tclin Cereblon/Focal adhesion kinase 1 (130 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 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: 879.42Molecular Weight (Monoisotopic): 878.3631AlogP: 5.88#Rotatable Bonds: 18
Polar Surface Area: 207.30Molecular Species: NEUTRALHBA: 13HBD: 5
#RO5 Violations: 3HBA (Lipinski): 17HBD (Lipinski): 5#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.55CX Basic pKa: 8.49CX LogP: 7.33CX LogD: 6.21
Aromatic Rings: 4Heavy Atoms: 63QED Weighted: 0.06Np Likeness Score: -1.15

References

1. Sun Y, Wang R, Sun Y, Wang L, Xue Y, Wang J, Wu T, Yin W, Qin Q, Sun Y, Zhao D, Cheng M..  (2022)  Identification of novel and potent PROTACs targeting FAK for non-small cell lung cancer: Design, synthesis, and biological study.,  237  [PMID:35486993] [10.1016/j.ejmech.2022.114373]

Source