ID: ALA431813
Chembl Id: CHEMBL431813
PubChem CID: 14999606
Max Phase: Preclinical
Molecular Formula: C22H33N7O4
Molecular Weight: 459.55
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(N)=O
Standard InChI: InChI=1S/C22H33N7O4/c1-14(30)29-12-6-10-18(29)21(33)28-17(13-15-7-3-2-4-8-15)20(32)27-16(19(23)31)9-5-11-26-22(24)25/h2-4,7-8,16-18H,5-6,9-13H2,1H3,(H2,23,31)(H,27,32)(H,28,33)(H4,24,25,26)/t16-,17-,18-/m0/s1
Standard InChI Key: BVRBTAJCMBNWCB-BZSNNMDCSA-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: 459.55 | Molecular Weight (Monoisotopic): 459.2594 | AlogP: -1.25 | #Rotatable Bonds: 11 |
| Polar Surface Area: 186.00 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 10.97 | CX LogP: -1.98 | CX LogD: -4.06 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.16 | Np Likeness Score: -0.01 |
| 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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