Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4456668
Max Phase: Preclinical
Molecular Formula: C26H28N6
Molecular Weight: 424.55
Molecule Type: Unknown
Associated Items:
ID: ALA4456668
Max Phase: Preclinical
Molecular Formula: C26H28N6
Molecular Weight: 424.55
Molecule Type: Unknown
Associated Items:
Canonical SMILES: c1cnc(-c2ccc(CNCCCCNCc3ccc(-c4ncccn4)cc3)cc2)nc1
Standard InChI: InChI=1S/C26H28N6/c1(13-27-19-21-5-9-23(10-6-21)25-29-15-3-16-30-25)2-14-28-20-22-7-11-24(12-8-22)26-31-17-4-18-32-26/h3-12,15-18,27-28H,1-2,13-14,19-20H2
Standard InChI Key: AJDAUPUAGZTVTI-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 424.55 | Molecular Weight (Monoisotopic): 424.2375 | AlogP: 4.26 | #Rotatable Bonds: 11 |
Polar Surface Area: 75.62 | 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: 9.73 | CX LogP: 4.22 | CX LogD: 0.19 |
Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -0.72 |
1. (2018) Compositions and methods for treating respiratory injury or disease, |
Source(1):