ID: ALA2324345
Max Phase: Preclinical
Molecular Formula: C21H26N4O2
Molecular Weight: 366.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)CN1CCOCC1
Standard InChI: InChI=1S/C21H26N4O2/c22-21-24(14-17-6-2-1-3-7-17)19-8-4-5-9-20(19)25(21)16-18(26)15-23-10-12-27-13-11-23/h1-9,18,22,26H,10-16H2
Standard InChI Key: GDOQTHRXVQRTNH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 366.47 | Molecular Weight (Monoisotopic): 366.2056 | AlogP: 1.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.41 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.79 | CX LogP: 2.10 | CX LogD: 0.65 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -1.09 |
| 1. Bagal SK, Brown AD, Cox PJ, Omoto K, Owen RM, Pryde DC, Sidders B, Skerratt SE, Stevens EB, Storer RI, Swain NA.. (2013) Ion channels as therapeutic targets: a drug discovery perspective., 56 (3): [PMID:23121096] [10.1021/jm3011433] |
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