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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)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
Molecular Weight: 262.26 | Molecular Weight (Monoisotopic): 262.0954 | AlogP: 0.97 | #Rotatable Bonds: 4 |
Polar Surface Area: 86.71 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 4.04 | CX Basic pKa: | CX LogP: 0.51 | CX LogD: -2.63 |
Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np 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] |