| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2013185
Max Phase: Preclinical
Molecular Formula: C15H16ClN7O3
Molecular Weight: 377.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(N)=NC(=O)c1nc(Cl)c(NCC(=O)OCc2ccccc2)nc1N
Standard InChI: InChI=1S/C15H16ClN7O3/c16-11-13(22-12(17)10(21-11)14(25)23-15(18)19)20-6-9(24)26-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,17,20,22)(H4,18,19,23,25)
Standard InChI Key: ZPLJNBMTYKRIDX-UHFFFAOYSA-N
Associated Targets(Human)
Urokinase-type plasminogen activator 2016 Activities
Tissue-type plasminogen activator 1057 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasminogen 2339 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: 377.79 | Molecular Weight (Monoisotopic): 377.1003 | AlogP: 0.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 171.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.03 | CX LogP: 0.76 | CX LogD: 0.61 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.31 | Np Likeness Score: -0.82 |
References
| 1. Massey AP, Harley WR, Pasupuleti N, Gorin FA, Nantz MH.. (2012) 2-Amidino analogs of glycine-amiloride conjugates: inhibitors of urokinase-type plasminogen activator., 22 (7): [PMID:22366654] [10.1016/j.bmcl.2011.12.123] |
Source
Source(1):