| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1393959
Max Phase: Preclinical
Molecular Formula: C22H24N2O8
Molecular Weight: 444.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
Standard InChI: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13-15,25,31-32H,7H2,1-3H3,(H2,23,30)
Standard InChI Key: MUHBBHLZPHKTTR-UHFFFAOYSA-N
Associated Targets(non-human)
Streptokinase A 5805 Activities
Streptococcus 3973 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: 444.44 | Molecular Weight (Monoisotopic): 444.1533 | AlogP: -1.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 175.30 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.26 | CX Basic pKa: 5.36 | CX LogP: 0.26 | CX LogD: -0.01 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: 1.23 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):