ID: ALA3747468
Chembl Id: CHEMBL3747468
PubChem CID: 127042542
Max Phase: Preclinical
Molecular Formula: C22H36N8O5S
Molecular Weight: 524.65
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)c1nccs1
Standard InChI: InChI=1S/C22H36N8O5S/c1-12(2)11-16(30-19(34)15(28-13(3)31)6-7-17(23)32)20(35)29-14(5-4-8-27-22(24)25)18(33)21-26-9-10-36-21/h9-10,12,14-16H,4-8,11H2,1-3H3,(H2,23,32)(H,28,31)(H,29,35)(H,30,34)(H4,24,25,27)/t14-,15+,16+/m1/s1
Standard InChI Key: DXOAHXROMGLONQ-PMPSAXMXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 524.65 | Molecular Weight (Monoisotopic): 524.2529 | AlogP: -0.63 | #Rotatable Bonds: 16 |
| Polar Surface Area: 222.25 | Molecular Species: BASE | HBA: 8 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.69 | CX Basic pKa: 11.49 | CX LogP: -2.38 | CX LogD: -4.27 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.06 | Np Likeness Score: -0.12 |
| 1. Kwon H, Kim Y, Park K, Choi SA, Son SH, Byun Y.. (2016) Structure-based design, synthesis, and biological evaluation of Leu-Arg dipeptide analogs as novel hepsin inhibitors., 26 (2): [PMID:26711145] [10.1016/j.bmcl.2015.12.023] |
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