ID: ALA4755971

Max Phase: Preclinical

Molecular Formula: C13H14N2O4

Molecular Weight: 262.26

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  O=C(O)CC1CC(=O)N1C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C13H14N2O4/c16-11-6-10(7-12(17)18)15(11)13(19)14-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,17,18)

Standard InChI Key:  XTNLRPMBRFOVIZ-UHFFFAOYSA-N

Associated Targets(Human)

SK-MEL-24 129 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MCF7 126967 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HT-29 80576 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

K562 73714 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HEL 6614 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Integrin alpha-V/beta-3 2708 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Integrin alpha-V/beta-5 589 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Integrin alpha-V/beta-6 509 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Integrin alpha-5/beta-1 686 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Integrin alpha-4/beta-1 2269 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Integrin alpha-IIb/beta-3 3481 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Integrin alpha-L/beta-2 (LFA-1) 51 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

Properties

Molecular Weight: 262.26Molecular Weight (Monoisotopic): 262.0954AlogP: 0.97#Rotatable Bonds: 4
Polar Surface Area: 86.71Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.04CX Basic pKa: CX LogP: 0.51CX LogD: -2.63
Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.79Np Likeness Score: -0.53

References

1. Baiula M,Galletti P,Martelli G,Soldati R,Belvisi L,Civera M,Dattoli SD,Spampinato SM,Giacomini D.  (2016)  New β-Lactam Derivatives Modulate Cell Adhesion and Signaling Mediated by RGD-Binding and Leukocyte Integrins.,  59  (21): [PMID:27726366] [10.1021/acs.jmedchem.6b00576]

Source