| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA358377
Max Phase: Preclinical
Molecular Formula: C18H18Cl2N2O3
Molecular Weight: 381.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(CC/C=C/COc2c(Cl)cc(C3=NCCO3)cc2Cl)on1
Standard InChI: InChI=1S/C18H18Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h2,4,9-11H,3,5-8H2,1H3/b4-2+
Standard InChI Key: KDISWPKXBXYOPZ-DUXPYHPUSA-N
Associated Targets(non-human)
Human rhinovirus 1A 153 Activities
rhinovirus B14 1052 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 381.26 | Molecular Weight (Monoisotopic): 380.0694 | AlogP: 4.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 56.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.72 | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.53 |
References
| 1. Mallamo JP, Diana GD, Pevear DC, Dutko FJ, Chapman MS, Kim KH, Minor I, Oliveira M, Rossmann MG.. (1992) Conformationally restricted analogues of disoxaril: a comparison of the activity against human rhinovirus types 14 and 1A., 35 (25): [PMID:1335081] [10.1021/jm00103a006] |
Source
Source(1):