| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4574141
Max Phase: Preclinical
Molecular Formula: C29H37ClN6O6
Molecular Weight: 601.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C4)cc3n2)cc1Cl
Standard InChI: InChI=1S/C29H37ClN6O6/c1-29(2,3)42-28(39)34-21(6-7-25(31)37)27(38)32-17-8-10-35(15-17)18-9-11-36-16-22(33-26(36)12-18)19-13-20(30)24(41-5)14-23(19)40-4/h9,11-14,16-17,21H,6-8,10,15H2,1-5H3,(H2,31,37)(H,32,38)(H,34,39)/t17?,21-/m0/s1
Standard InChI Key: DMCPLTPVTMEIKR-LFABVHOISA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase SUV39H2 524 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 601.10 | Molecular Weight (Monoisotopic): 600.2463 | AlogP: 3.53 | #Rotatable Bonds: 10 |
| Polar Surface Area: 149.52 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.43 | CX Basic pKa: 5.26 | CX LogP: 2.14 | CX LogD: 2.13 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.32 | Np Likeness Score: -1.30 |
References
| 1. (2018) Bicyclic compound and use thereof for inhibiting suv39h2, |
Source
Source(1):