| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA6577
Max Phase: Preclinical
Molecular Formula: C13H10O5
Molecular Weight: 246.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c2occc2c(CO)c2ccc(=O)oc12
Standard InChI: InChI=1S/C13H10O5/c1-16-13-11-8(4-5-17-11)9(6-14)7-2-3-10(15)18-12(7)13/h2-5,14H,6H2,1H3
Standard InChI Key: BMOUFGSYQMAJTB-UHFFFAOYSA-N
Associated Targets(Human)
NHIK3025 (31 Activities)
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 |
|---|
Properties
| Molecular Weight: 246.22 | Molecular Weight (Monoisotopic): 246.0528 | AlogP: 2.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.02 | CX LogD: 1.02 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: 1.43 |
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):