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SID14735124
ID: ALA1360108
Chembl Id: CHEMBL1360108
PubChem CID: 2290378
Max Phase: Preclinical
Molecular Formula: C18H20N4
Molecular Weight: 292.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: N#Cc1c(NCCN)nc(-c2ccccc2)c2c1CCCC2
Standard InChI: InChI=1S/C18H20N4/c19-10-11-21-18-16(12-20)14-8-4-5-9-15(14)17(22-18)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11,19H2,(H,21,22)
Standard InChI Key: OVJYZJYKOQNSSJ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Calculated Properties
| Molecular Weight: 292.39 | Molecular Weight (Monoisotopic): 292.1688 | AlogP: 2.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.73 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.61 | CX LogP: 3.37 | CX LogD: 1.21 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: -1.16 |
References
| 1. PubChem BioAssay data set, |
| 2. Sokolova AS,Yarovaya OI,Zybkina AV,Mordvinova ED,Shcherbakova NS,Zaykovskaya AV,Baev DS,Tolstikova TG,Shcherbakov DN,Pyankov OV,Maksyutov RA,Salakhutdinov NF. (2020) Monoterpenoid-based inhibitors of filoviruses targeting the glycoprotein-mediated entry process., 207 [PMID:32905862] [10.1016/j.ejmech.2020.112726] |
