ID: ALA3273271
Chembl Id: CHEMBL3273271
Cas Number: 59668-66-5
PubChem CID: 173691
Max Phase: Preclinical
Molecular Formula: C25H33N4O
Molecular Weight: 405.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CC(NCCCNc2c3ccccc3nc3ccccc23)CC(C)(C)N1[O]
Standard InChI: InChI=1S/C25H33N4O/c1-24(2)16-18(17-25(3,4)29(24)30)26-14-9-15-27-23-19-10-5-7-12-21(19)28-22-13-8-6-11-20(22)23/h5-8,10-13,18,26H,9,14-17H2,1-4H3,(H,27,28)
Standard InChI Key: LXEOXTCPTFHXLR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 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 |
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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: 405.57 | Molecular Weight (Monoisotopic): 405.2654 | AlogP: 5.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.09 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.34 | CX LogP: 3.42 | CX LogD: -0.78 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -0.22 |
| 1. Sinha BK, Cysyk RL, Millar DB, Chignell CF.. (1976) Synthesis and biological properties of some spin-labeled 9-aminoacridines., 19 (8): [PMID:184284] [10.1021/jm00230a002] |
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