| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4587822
Max Phase: Preclinical
Molecular Formula: C14H14F3N3O6
Molecular Weight: 263.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCc1ccc(NC(=O)N2C(=O)C[C@@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C12H13N3O4.C2HF3O2/c13-6-7-1-3-8(4-2-7)14-12(19)15-9(11(17)18)5-10(15)16;3-2(4,5)1(6)7/h1-4,9H,5-6,13H2,(H,14,19)(H,17,18);(H,6,7)/t9-;/m1./s1
Standard InChI Key: MNDNLZYZPARUJP-SBSPUUFOSA-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: 263.25 | Molecular Weight (Monoisotopic): 263.0906 | AlogP: 0.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.73 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.03 | CX Basic pKa: 9.25 | CX LogP: -2.42 | CX LogD: -2.42 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -0.54 |
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):