| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3819011
Max Phase: Preclinical
Molecular Formula: C29H38Cl2N4O5
Molecular Weight: 593.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1COc2c([C@@H](O)CNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1
Standard InChI: InChI=1S/C29H38Cl2N4O5/c30-22-8-6-19(16-23(22)31)10-12-32-13-11-27(39)35(20-4-2-1-3-5-20)15-14-33-17-25(37)21-7-9-24(36)28-29(21)40-18-26(38)34-28/h6-9,16,20,25,32-33,36-37H,1-5,10-15,17-18H2,(H,34,38)/t25-/m0/s1
Standard InChI Key: LUKIJOMOVGMWEG-VWLOTQADSA-N
Associated Targets(Human)
SMYD2 Tchem N-lysine methyltransferase SMYD2 (395 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 593.55 | Molecular Weight (Monoisotopic): 592.2219 | AlogP: 4.04 | #Rotatable Bonds: 13 |
| Polar Surface Area: 123.16 | Molecular Species: BASE | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.88 | CX Basic pKa: 9.54 | CX LogP: 2.40 | CX LogD: 0.35 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.18 | Np Likeness Score: -0.80 |
References
| 1. Eggert E, Hillig RC, Koehr S, Stöckigt D, Weiske J, Barak N, Mowat J, Brumby T, Christ CD, Ter Laak A, Lang T, Fernandez-Montalvan AE, Badock V, Weinmann H, Hartung IV, Barsyte-Lovejoy D, Szewczyk M, Kennedy S, Li F, Vedadi M, Brown PJ, Santhakumar V, Arrowsmith CH, Stellfeld T, Stresemann C.. (2016) Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (BAY-598) for the Protein Lysine Methyltransferase SMYD2., 59 (10): [PMID:27075367] [10.1021/acs.jmedchem.5b01890] |
| 2. Dhorma LP, Teli MK, Nangunuri BG, Venkanna A, Ragam R, Maturi A, Mirzaei A, Vo DK, Maeng HJ, Kim MH.. (2022) Positioning of an unprecedented 1,5-oxaza spiroquinone scaffold into SMYD2 inhibitors in epigenetic space., 227 [PMID:34656041] [10.1016/j.ejmech.2021.113880] |
Source
Source(1):