(S)-methyl 2-((S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-3-phenylpropanamido)-3-hydroxypropanoate

ID: ALA4853310

Chembl Id: CHEMBL4853310

PubChem CID: 164609601

Max Phase: Preclinical

Molecular Formula: C24H29N3O7

Molecular Weight: 471.51

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O

Standard InChI:  InChI=1S/C24H29N3O7/c1-15(29)25-19(13-17-8-10-18(30)11-9-17)22(31)26-20(12-16-6-4-3-5-7-16)23(32)27-21(14-28)24(33)34-2/h3-11,19-21,28,30H,12-14H2,1-2H3,(H,25,29)(H,26,31)(H,27,32)/t19-,20-,21-/m0/s1

Standard InChI Key:  QOWNNAKFUHZPRH-ACRUOGEOSA-N

Alternative Forms

  1. Parent:

    ALA4853310

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Associated Targets(Human)

ILK Tchem Serine/threonine-protein kinase ILK-1 (603 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: 471.51Molecular Weight (Monoisotopic): 471.2006AlogP: -0.18#Rotatable Bonds: 11
Polar Surface Area: 154.06Molecular Species: NEUTRALHBA: 7HBD: 5
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 9.50CX Basic pKa: CX LogP: 0.28CX LogD: 0.27
Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.28Np Likeness Score: 0.19

References

1. Garcia-Marin J, Griera-Merino M, Matamoros-Recio A, de Frutos S, Rodríguez-Puyol M, Alajarín R, Vaquero JJ, Rodríguez-Puyol D..  (2021)  Tripeptides as Integrin-Linked Kinase Modulating Agents Based on a Protein-Protein Interaction with α-Parvin.,  12  (11.0): [PMID:34790291] [10.1021/acsmedchemlett.1c00183]

Source