| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2111601
Max Phase: Preclinical
Molecular Formula: C19H21N3O2
Molecular Weight: 323.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C(=O)N(C(=O)NCc2ccncc2)[C@@H]1Cc1ccccc1
Standard InChI: InChI=1S/C19H21N3O2/c1-19(2)16(12-14-6-4-3-5-7-14)22(17(19)23)18(24)21-13-15-8-10-20-11-9-15/h3-11,16H,12-13H2,1-2H3,(H,21,24)/t16-/m1/s1
Standard InChI Key: ZMRMZKSFYNLVTM-MRXNPFEDSA-N
Associated Targets(non-human)
Human rhinovirus A protease 1343 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 323.40 | Molecular Weight (Monoisotopic): 323.1634 | AlogP: 2.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.02 | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.88 | Np Likeness Score: -0.47 |
References
| 1. Yoakim C, Ogilvie WW, Cameron DR, Chabot C, Guse I, Haché B, Naud J, O'Meara JA, Plante R, Déziel R.. (1998) beta-Lactam derivatives as inhibitors of human cytomegalovirus protease., 41 (15): [PMID:9667976] [10.1021/jm980131z] |
Source
Source(1):