| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA242476
Max Phase: Preclinical
Molecular Formula: C15H15N3O
Molecular Weight: 253.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(O)c(Cn2cnc3c(C)cccc32)n1
Standard InChI: InChI=1S/C15H15N3O/c1-10-4-3-5-13-15(10)16-9-18(13)8-12-14(19)7-6-11(2)17-12/h3-7,9,19H,8H2,1-2H3
Standard InChI Key: KQTRZYZJVOQNPS-UHFFFAOYSA-N
Associated Targets(non-human)
Lung 635 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: 253.31 | Molecular Weight (Monoisotopic): 253.1215 | AlogP: 2.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.84 | CX Basic pKa: 6.00 | CX LogP: 2.41 | CX LogD: 2.39 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -0.93 |
References
| 1. Bonfanti JF, Doublet F, Fortin J, Lacrampe J, Guillemont J, Muller P, Queguiner L, Arnoult E, Gevers T, Janssens P, Szel H, Willebrords R, Timmerman P, Wuyts K, Janssens F, Sommen C, Wigerinck P, Andries K.. (2007) Selection of a respiratory syncytial virus fusion inhibitor clinical candidate, part 1: improving the pharmacokinetic profile using the structure-property relationship., 50 (19): [PMID:17722899] [10.1021/jm070143x] |
Source
Source(1):