| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4871852
Max Phase: Preclinical
Molecular Formula: C9H13ClN4O
Molecular Weight: 228.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1ncc(N[C@H]2CCNC2)c(Cl)c1=O
Standard InChI: InChI=1S/C9H13ClN4O/c1-14-9(15)8(10)7(5-12-14)13-6-2-3-11-4-6/h5-6,11,13H,2-4H2,1H3/t6-/m0/s1
Standard InChI Key: VEVITSUXBQZDFS-LURJTMIESA-N
Associated Targets(Human)
Nucleosome-remodeling factor subunit BPTF 194 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: 228.68 | Molecular Weight (Monoisotopic): 228.0778 | AlogP: 0.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.95 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.12 | CX LogP: -0.54 | CX LogD: -3.14 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.76 | Np Likeness Score: -1.53 |
References
| 1. Zahid H, Buchholz CR, Singh M, Ciccone MF, Chan A, Nithianantham S, Shi K, Aihara H, Fischer M, Schönbrunn E, Dos Santos CO, Landry JW, Pomerantz WCK.. (2021) New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition., 64 (18.0): [PMID:34515477] [10.1021/acs.jmedchem.1c01294] |
Source
Source(1):