| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4746865
Max Phase: Preclinical
Molecular Formula: C14H17N5O
Molecular Weight: 271.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nnc(-c2ccccc2O)cc1N1CCNCC1
Standard InChI: InChI=1S/C14H17N5O/c15-14-12(19-7-5-16-6-8-19)9-11(17-18-14)10-3-1-2-4-13(10)20/h1-4,9,16,20H,5-8H2,(H2,15,18)
Standard InChI Key: SZKHGLTYXIDOFH-UHFFFAOYSA-N
Associated Targets(Human)
SMARCA4 Tchem Transcription activator BRG1 (263 Activities)
SMARCA2 Tchem Probable global transcription activator SNF2L2 (466 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PBRM1 Tchem Protein polybromo-1 (712 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 271.32 | Molecular Weight (Monoisotopic): 271.1433 | AlogP: 0.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.30 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.29 | CX Basic pKa: 8.97 | CX LogP: 0.04 | CX LogD: -0.56 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -0.53 |
References
| 1. Wanior M,Preuss F,Ni X,Krämer A,Mathea S,Göbel T,Heidenreich D,Simonyi S,Kahnt AS,Joerger AC,Knapp S. (2020) Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis., 63 (23): [PMID:33216538] [10.1021/acs.jmedchem.0c01242] |
| 2. Tomaselli D, Mautone N, Mai A, Rotili D.. (2020) Recent advances in epigenetic proteolysis targeting chimeras (Epi-PROTACs)., 207 [PMID:32871345] [10.1016/j.ejmech.2020.112750] |
Source
Source(1):