ID: ALA321719
Chembl Id: CHEMBL321719
PubChem CID: 14999604
Max Phase: Preclinical
Molecular Formula: C30H47N9O7
Molecular Weight: 645.76
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)C
Standard InChI: InChI=1S/C30H47N9O7/c1-17(2)24(25(31)42)38-28(45)22(16-40)37-26(43)20(11-7-13-34-30(32)33)35-27(44)21(15-19-9-5-4-6-10-19)36-29(46)23-12-8-14-39(23)18(3)41/h4-6,9-10,17,20-24,40H,7-8,11-16H2,1-3H3,(H2,31,42)(H,35,44)(H,36,46)(H,37,43)(H,38,45)(H4,32,33,34)/t20-,21-,22-,23-,24-/m0/s1
Standard InChI Key: RORHPEIEQZFKGK-LSBAASHUSA-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: 645.76 | Molecular Weight (Monoisotopic): 645.3598 | AlogP: -2.63 | #Rotatable Bonds: 17 |
| Polar Surface Area: 264.43 | Molecular Species: BASE | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 10.77 | CX LogP: -3.18 | CX LogD: -5.28 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.05 | Np Likeness Score: 0.08 |
| 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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