| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183489
Max Phase: Preclinical
Molecular Formula: C26H43N7O4
Molecular Weight: 517.68
Associated Items:
Representations
Canonical SMILES: NCCCC[C@H](C(=O)N1CCN([C@H](Cc2ccccc2)C(N)=O)CC1)N1CCN(C(=O)[C@H](N)CO)CC1
Standard InChI: InChI=1S/C26H43N7O4/c27-9-5-4-8-22(30-10-14-32(15-11-30)25(36)21(28)19-34)26(37)33-16-12-31(13-17-33)23(24(29)35)18-20-6-2-1-3-7-20/h1-3,6-7,21-23,34H,4-5,8-19,27-28H2,(H2,29,35)/t21-,22-,23-/m1/s1
Standard InChI Key: CRLZBEMMVNVJAU-DNVJHFABSA-N
Associated Targets(Human)
Urokinase-type plasminogen activator/surface receptor 27 Activities
MDA-MB-231 73002 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 517.68 | Molecular Weight (Monoisotopic): 517.3377 | AlogP: -1.81 | #Rotatable Bonds: 12 |
| Polar Surface Area: 162.46 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: -1.84 | CX LogD: -5.08 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.24 | Np Likeness Score: -0.23 |
References
| 1. Arancillo M, Lin CM, Burgess K.. (2022) Piptide Chemotypes for Perturbation of the Interaction of Urokinase with Its Receptor., 65 (19.0): [PMID:36166370] [10.1021/acs.jmedchem.2c00759] |
Source
Source(1):