ID: ALA322972
Chembl Id: CHEMBL322972
PubChem CID: 14999608
Max Phase: Preclinical
Molecular Formula: C20H31N7O5
Molecular Weight: 449.51
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(N)=O
Standard InChI: InChI=1S/C20H31N7O5/c1-12(29)25-15(10-13-6-3-2-4-7-13)19(32)26-14(8-5-9-24-20(22)23)18(31)27-16(11-28)17(21)30/h2-4,6-7,14-16,28H,5,8-11H2,1H3,(H2,21,30)(H,25,29)(H,26,32)(H,27,31)(H4,22,23,24)/t14-,15-,16-/m0/s1
Standard InChI Key: HVLFXNHKZMVSAK-JYJNAYRXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 449.51 | Molecular Weight (Monoisotopic): 449.2387 | AlogP: -2.77 | #Rotatable Bonds: 13 |
| Polar Surface Area: 215.02 | Molecular Species: BASE | HBA: 6 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.87 | CX Basic pKa: 10.79 | CX LogP: -3.24 | CX LogD: -5.37 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.10 | Np Likeness Score: 0.38 |
| 1. Deshpande MS, Burton J.. (1992) Mapping the binding site of tissue kallikrein: preparation and testing of all possible substrate analog inhibitors homologous with the sequence of kininogen between Ser386 and Gln392., 35 (17): [PMID:1507198] [10.1021/jm00095a002] |
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