| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4130324
Max Phase: Preclinical
Molecular Formula: C21H26N4O4S
Molecular Weight: 430.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)NC(C(=O)Nc2ccc(C(=N)N)cc2)C2CCOCC2)cc1
Standard InChI: InChI=1S/C21H26N4O4S/c1-14-2-8-18(9-3-14)30(27,28)25-19(15-10-12-29-13-11-15)21(26)24-17-6-4-16(5-7-17)20(22)23/h2-9,15,19,25H,10-13H2,1H3,(H3,22,23)(H,24,26)
Standard InChI Key: XSKXVYZHSAFULW-UHFFFAOYSA-N
Associated Targets(Human)
Serine protease hepsin 242 Activities
Urokinase-type plasminogen activator 2016 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 |
|---|
Properties
| Molecular Weight: 430.53 | Molecular Weight (Monoisotopic): 430.1675 | AlogP: 1.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 134.37 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.33 | CX Basic pKa: 11.42 | CX LogP: 1.36 | CX LogD: -0.56 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: -1.07 |
References
| 1. Pant SM, Mukonoweshuro A, Desai B, Ramjee MK, Selway CN, Tarver GJ, Wright AG, Birchall K, Chapman TM, Tervonen TA, Klefström J.. (2018) Design, Synthesis, and Testing of Potent, Selective Hepsin Inhibitors via Application of an Automated Closed-Loop Optimization Platform., 61 (10): [PMID:29701962] [10.1021/acs.jmedchem.7b01698] |
Source
Source(1):