| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3608435
Max Phase: Preclinical
Molecular Formula: C12H13N5O4
Molecular Weight: 291.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C[C@]1(CO)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H13N5O4/c13-3-12(4-18)10(20)8(19)9(21-12)6-1-2-7-11(14)15-5-16-17(6)7/h1-2,5,8-10,18-20H,4H2,(H2,14,15,16)/t8-,9-,10-,12+/m0/s1
Standard InChI Key: BOLRXUJDEAXCSP-QFOLPQNPSA-N
Associated Targets(Human)
MT4 17854 Activities
Associated Targets(non-human)
Human orthopneumovirus 392 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: 291.27 | Molecular Weight (Monoisotopic): 291.0968 | AlogP: -1.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 149.92 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.17 | CX Basic pKa: 0.78 | CX LogP: -1.88 | CX LogD: -1.88 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: 0.16 |
References
| 1. Abdel-Magid AF.. (2015) Potential Treatment for the Respiratory Syncytial Virus Infections (HRSV)., 6 (7): [PMID:26191357] [10.1021/acsmedchemlett.5b00233] |
Source
Source(1):