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2-(3-(2-(4-(1H-pyrrol-3-yl)phenylamino)-2-oxoacetamido)phenyl)-6-hydroxy-3-iodo-1H-indole-5-carboxylic acid

ID: ALA4800599

PubChem CID: 162677214

Max Phase: Preclinical

Molecular Formula: C27H19IN4O5

Molecular Weight: 606.38

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(-c2cc[nH]c2)cc1)C(=O)Nc1cccc(-c2[nH]c3cc(O)c(C(=O)O)cc3c2I)c1

Standard InChI:  InChI=1S/C27H19IN4O5/c28-23-19-11-20(27(36)37)22(33)12-21(19)32-24(23)15-2-1-3-18(10-15)31-26(35)25(34)30-17-6-4-14(5-7-17)16-8-9-29-13-16/h1-13,29,32-33H,(H,30,34)(H,31,35)(H,36,37)

Standard InChI Key:  LCFRNCDABDTLHU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4800599

    ---

Associated Targets(Human)

MeWo (235 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

Biocomponents

Calculated Properties

Molecular Weight: 606.38Molecular Weight (Monoisotopic): 606.0400AlogP: 5.42#Rotatable Bonds: 5
Polar Surface Area: 147.31Molecular Species: ACIDHBA: 4HBD: 6
#RO5 Violations: 3HBA (Lipinski): 9HBD (Lipinski): 6#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.36CX Basic pKa: CX LogP: 5.93CX LogD: 2.52
Aromatic Rings: 5Heavy Atoms: 37QED Weighted: 0.12Np Likeness Score: -0.56

References

1. Yuan X,Bu H,Zhou J,Yang CY,Zhang H.  (2020)  Recent Advances of SHP2 Inhibitors in Cancer Therapy: Current Development and Clinical Application.,  63  (20.0): [PMID:32460492] [10.1021/acs.jmedchem.0c00249]

Source