| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284371
Max Phase: Preclinical
Molecular Formula: C30H38N8O
Molecular Weight: 526.69
Associated Items:
Representations
Canonical SMILES: CCN(CCNC(=O)Nc1ccc(C(C)(C)C)cc1)c1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1
Standard InChI: InChI=1S/C30H38N8O/c1-7-38(15-14-32-29(39)36-22-10-8-21(9-11-22)30(4,5)6)28-34-20(3)17-27(37-28)35-23-12-13-26-24(18-23)25(31)16-19(2)33-26/h8-13,16-18H,7,14-15H2,1-6H3,(H2,31,33)(H2,32,36,39)(H,34,35,37)
Standard InChI Key: YKDQMVWTDBOGBF-UHFFFAOYSA-N
Associated Targets(Human)
MV4-11 (7307 Activities)
DOT1L Tchem Histone-lysine N-methyltransferase, H3 lysine-79 specific (648 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 526.69 | Molecular Weight (Monoisotopic): 526.3169 | AlogP: 5.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 121.09 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.87 | CX Basic pKa: 8.97 | CX LogP: 5.29 | CX LogD: 3.80 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: -1.57 |
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):