| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4589217
Max Phase: Preclinical
Molecular Formula: C28H46N8O8S
Molecular Weight: 654.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)CCCNC(=N)N
Standard InChI: InChI=1S/C28H46N8O8S/c1-18(38)33-22(7-3-4-13-29)25(40)35-23(12-15-45(2,43)44)26(41)36-24(16-19-8-10-21(39)11-9-19)27(42)34-20(17-37)6-5-14-32-28(30)31/h8-11,17,20,22-24,39H,3-7,12-16,29H2,1-2H3,(H,33,38)(H,34,42)(H,35,40)(H,36,41)(H4,30,31,32)/t20-,22-,23-,24-/m0/s1
Standard InChI Key: GJRWZZORZFKXQE-BIHRQFPBSA-N
Associated Targets(Human)
Plasminogen 2339 Activities
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: 654.79 | Molecular Weight (Monoisotopic): 654.3159 | AlogP: -2.08 | #Rotatable Bonds: 21 |
| Polar Surface Area: 275.76 | Molecular Species: BASE | HBA: 10 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.42 | CX Basic pKa: 11.62 | CX LogP: -4.35 | CX LogD: -8.57 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.03 | Np Likeness Score: 0.38 |
References
| 1. Steinmetzer T, Pilgram O, Wenzel BM, Wiedemeyer SJA.. (2020) Fibrinolysis Inhibitors: Potential Drugs for the Treatment and Prevention of Bleeding., 63 (4): [PMID:31658420] [10.1021/acs.jmedchem.9b01060] |
Source
Source(1):