| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204916
Max Phase: Preclinical
Molecular Formula: C27H30ClN7O2
Molecular Weight: 520.04
Associated Items:
Representations
Canonical SMILES: Cc1ccc2ccc(N[C@H]3CC[C@H](CNc4ncc(C(C#N)C(=O)NC5COC5)cn4)CC3)nc2c1Cl
Standard InChI: InChI=1S/C27H30ClN7O2/c1-16-2-5-18-6-9-23(35-25(18)24(16)28)33-20-7-3-17(4-8-20)11-30-27-31-12-19(13-32-27)22(10-29)26(36)34-21-14-37-15-21/h2,5-6,9,12-13,17,20-22H,3-4,7-8,11,14-15H2,1H3,(H,33,35)(H,34,36)(H,30,31,32)/t17-,20-,22?
Standard InChI Key: NJUIOXKEPURYIM-FCDKUWBWSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase EZH2 2012 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: 520.04 | Molecular Weight (Monoisotopic): 519.2150 | AlogP: 4.19 | #Rotatable Bonds: 8 |
| Polar Surface Area: 124.85 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.83 | CX Basic pKa: 4.86 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.40 | Np Likeness Score: -1.08 |
References
| 1. Sabnis RW.. (2022) Novel Quinoline Compounds as EZH2 Inhibitors for Treating Cancer., 13 (5.0): [PMID:35586442] [10.1021/acsmedchemlett.2c00139] |
Source
Source(1):