| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4542222
Max Phase: Preclinical
Molecular Formula: C13H15BrN4O
Molecular Weight: 323.19
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)NCc1cc(Br)ccc1-n1c(C)nnc1C
Standard InChI: InChI=1S/C13H15BrN4O/c1-8-16-17-9(2)18(8)13-5-4-12(14)6-11(13)7-15-10(3)19/h4-6H,7H2,1-3H3,(H,15,19)
Standard InChI Key: GMAJOKNXUXTWNC-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase SETDB1 88 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: 323.19 | Molecular Weight (Monoisotopic): 322.0429 | AlogP: 2.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.86 | CX LogP: 0.74 | CX LogD: 0.74 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.94 | Np Likeness Score: -1.43 |
References
| 1. Mader P, Mendoza-Sanchez R, Iqbal A, Dong A, Dobrovetsky E, Corless VB, Liew SK, Houliston SR, De Freitas RF, Smil D, Sena CCD, Kennedy S, Diaz DB, Wu H, Dombrovski L, Allali-Hassani A, Min J, Schapira M, Vedadi M, Brown PJ, Santhakumar V, Yudin AK, Arrowsmith CH.. (2019) Identification and characterization of the first fragment hits for SETDB1 Tudor domain., 27 (17): [PMID:31327677] [10.1016/j.bmc.2019.07.020] |
Source
Source(1):