| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288269
Max Phase: Preclinical
Molecular Formula: C35H29F2N5O5
Molecular Weight: 637.64
Associated Items:
Representations
Canonical SMILES: CCCOc1cc2nccc(Oc3ccc(NC(=O)C(F)(c4ccc(N)cc4)c4nnc(-c5ccccc5)o4)cc3F)c2cc1OC
Standard InChI: InChI=1S/C35H29F2N5O5/c1-3-17-45-31-20-27-25(19-30(31)44-2)28(15-16-39-27)46-29-14-13-24(18-26(29)36)40-33(43)35(37,22-9-11-23(38)12-10-22)34-42-41-32(47-34)21-7-5-4-6-8-21/h4-16,18-20H,3,17,38H2,1-2H3,(H,40,43)
Standard InChI Key: GTZLBHRTBXNAGH-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase receptor UFO 3469 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: 637.64 | Molecular Weight (Monoisotopic): 637.2137 | AlogP: 7.45 | #Rotatable Bonds: 11 |
| Polar Surface Area: 134.62 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.04 | CX Basic pKa: 5.81 | CX LogP: 5.80 | CX LogD: 5.79 |
| Aromatic Rings: 6 | Heavy Atoms: 47 | QED Weighted: 0.14 | Np Likeness Score: -1.06 |
References
| 1. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M.. (2021) Recent contributions of quinolines to antimalarial and anticancer drug discovery research., 226 [PMID:34655985] [10.1016/j.ejmech.2021.113865] |
Source
Source(1):