| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286148
Max Phase: Preclinical
Molecular Formula: C31H23N5O
Molecular Weight: 481.56
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(Nc2ccnc3ccccc23)c1)c1cccc(Nc2ccnc3ccccc23)c1
Standard InChI: InChI=1S/C31H23N5O/c37-31(21-7-5-8-22(19-21)34-29-15-17-32-27-13-3-1-11-25(27)29)36-24-10-6-9-23(20-24)35-30-16-18-33-28-14-4-2-12-26(28)30/h1-20H,(H,32,34)(H,33,35)(H,36,37)
Standard InChI Key: DCNIXVVUMMQHRG-UHFFFAOYSA-N
Associated Targets(Human)
U-937 7138 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 481.56 | Molecular Weight (Monoisotopic): 481.1903 | AlogP: 7.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.61 | CX LogP: 6.26 | CX LogD: 5.78 |
| Aromatic Rings: 6 | Heavy Atoms: 37 | QED Weighted: 0.23 | Np Likeness Score: -0.98 |
References
| 1. Lauria A, La Monica G, Bono A, Martorana A.. (2021) Quinoline anticancer agents active on DNA and DNA-interacting proteins: From classical to emerging therapeutic targets., 220 [PMID:34052677] [10.1016/j.ejmech.2021.113555] |
Source
Source(1):