| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA430249
Max Phase: Preclinical
Molecular Formula: C13H17N7O5
Molecular Weight: 351.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1cccc(C(=O)NNC(=O)NC(CC(=O)O)C(N)=O)c1
Standard InChI: InChI=1S/C13H17N7O5/c14-10(23)8(5-9(21)22)18-13(25)20-19-11(24)6-2-1-3-7(4-6)17-12(15)16/h1-4,8H,5H2,(H2,14,23)(H,19,24)(H,21,22)(H4,15,16,17)(H2,18,20,25)
Standard InChI Key: RWPTVACWWYHISB-UHFFFAOYSA-N
Associated Targets(Human)
ITGB3 Tclin Integrin alpha-V/beta-3 (2708 Activities)
ITGB3 Tclin Integrin alpha-IIb/beta-3 (3481 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ITGB3 Tclin Integrin alpha-V/beta-3 and alpha-IIb/beta 3 (49 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 |
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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: 351.32 | Molecular Weight (Monoisotopic): 351.1291 | AlogP: -1.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 212.52 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.67 | CX Basic pKa: 8.98 | CX LogP: -3.95 | CX LogD: -3.96 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.17 | Np Likeness Score: -1.15 |
References
| 1. Sulyok GA, Gibson C, Goodman SL, Hölzemann G, Wiesner M, Kessler H.. (2001) Solid-phase synthesis of a nonpeptide RGD mimetic library: new selective alphavbeta3 integrin antagonists., 44 (12): [PMID:11384239] [10.1021/jm0004953] |
Source
Source(1):