| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4593469
Max Phase: Preclinical
Molecular Formula: C15H17N3O5
Molecular Weight: 319.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1NC(=O)N1C(=O)C[C@@H]1C(=O)NCCC(=O)O
Standard InChI: InChI=1S/C15H17N3O5/c1-9-4-2-3-5-10(9)17-15(23)18-11(8-12(18)19)14(22)16-7-6-13(20)21/h2-5,11H,6-8H2,1H3,(H,16,22)(H,17,23)(H,20,21)/t11-/m1/s1
Standard InChI Key: IVVOOUBTAXUXMJ-LLVKDONJSA-N
Associated Targets(Human)
Integrin alpha-5/beta-1 686 Activities
Integrin alpha-V/beta-3 2708 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Integrin alpha-4/beta-1 2269 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 319.32 | Molecular Weight (Monoisotopic): 319.1168 | AlogP: 0.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.81 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.81 | CX Basic pKa: | CX LogP: 0.36 | CX LogD: -2.89 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: -1.13 |
References
| 1. Martelli G, Baiula M, Caligiana A, Galletti P, Gentilucci L, Artali R, Spampinato S, Giacomini D.. (2019) Could Dissecting the Molecular Framework of β-Lactam Integrin Ligands Enhance Selectivity?, 62 (22): [PMID:31670514] [10.1021/acs.jmedchem.9b01000] |
Source
Source(1):