| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA6374
Max Phase: Preclinical
Molecular Formula: C20H25BrN2O4
Molecular Weight: 357.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC[N+](C)(CCCOc2c3occc3cc3ccc(=O)oc23)CC1.[Br-]
Standard InChI: InChI=1S/C20H25N2O4.BrH/c1-21-7-10-22(2,11-8-21)9-3-12-24-20-18-16(6-13-25-18)14-15-4-5-17(23)26-19(15)20;/h4-6,13-14H,3,7-12H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: QCCCHQOFDZCVKD-UHFFFAOYSA-M
Associated Targets(Human)
NHIK3025 (31 Activities)
Associated Targets(non-human)
Tetrahymena thermophila (42 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus (284745 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 |
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Properties
| Molecular Weight: 357.43 | Molecular Weight (Monoisotopic): 357.1809 | AlogP: 2.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.33 | CX LogP: -2.45 | CX LogD: -2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: 0.68 |
References
| 1. Hansen JB, Bjerring P, Buchardt O, Ebbesen P, Kanstrup A, Karup G, Knudsen PH, Nielsen PE, Nordén B, Ygge B.. (1985) Psoralenamines. 3. Synthesis, pharmacological behavior, and DNA binding of 5-(aminomethyl)-8-methoxy-, 5-[[(3-aminopropyl)oxy]methyl]-, and 8-[(3-aminopropyl)oxy]psoralen derivatives., 28 (8): [PMID:4020822] [10.1021/jm00146a006] |
Source
Source(1):