| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3319231
Max Phase: Preclinical
Molecular Formula: C16H24N6O4
Molecular Weight: 364.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1cccnc1
Standard InChI: InChI=1S/C16H24N6O4/c17-16(18)20-7-2-1-5-13(23)21-10-14(24)22-12(8-15(25)26)11-4-3-6-19-9-11/h3-4,6,9,12H,1-2,5,7-8,10H2,(H,21,23)(H,22,24)(H,25,26)(H4,17,18,20)
Standard InChI Key: CQDWPOURVPAZAM-UHFFFAOYSA-N
Associated Targets(Human)
Integrin alpha-IIb/beta-3 3481 Activities
Integrin alpha-V/beta-3 2708 Activities
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Integrin alpha-5/beta-1 686 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Integrin alpha-V/beta-1 222 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Integrin alpha-V/beta-5 589 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: Small molecule | 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 |
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Properties
| Molecular Weight: 364.41 | Molecular Weight (Monoisotopic): 364.1859 | AlogP: -0.52 | #Rotatable Bonds: 11 |
| Polar Surface Area: 170.29 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.79 | CX Basic pKa: 12.04 | CX LogP: -3.56 | CX LogD: -3.56 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.17 | Np Likeness Score: -0.61 |
References
| 1. Sheldrake HM, Patterson LH.. (2014) Strategies to inhibit tumor associated integrin receptors: rationale for dual and multi-antagonists., 57 (15): [PMID:24568695] [10.1021/jm5000547] |
Source
Source(1):