| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4091625
Max Phase: Preclinical
Molecular Formula: C22H23N3O10
Molecular Weight: 489.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c2occc2c(Cn2cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)c2ccc(=O)oc12
Standard InChI: InChI=1S/C22H23N3O10/c1-31-21-19-12(4-5-32-19)13(11-2-3-15(27)35-20(11)21)7-25-6-10(23-24-25)9-33-22-18(30)17(29)16(28)14(8-26)34-22/h2-6,14,16-18,22,26,28-30H,7-9H2,1H3/t14-,16-,17+,18-,22-/m1/s1
Standard InChI Key: IATUPKAAOWHSQX-RMZWBFLNSA-N
Associated Targets(non-human)
BALB/3T3 534 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: 489.44 | Molecular Weight (Monoisotopic): 489.1383 | AlogP: -0.50 | #Rotatable Bonds: 7 |
| Polar Surface Area: 182.67 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: -0.90 | CX LogD: -0.90 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: 0.89 |
References
| 1. Uruma Y, Nonomura T, Yen PY, Edatani M, Yamamoto R, Onuma K, Okada F.. (2017) Design, synthesis, and biological evaluation of a highly water-soluble psoralen-based photosensitizer., 25 (8): [PMID:28285927] [10.1016/j.bmc.2017.02.050] |
Source
Source(1):