| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4088746
Max Phase: Preclinical
Molecular Formula: C18H17N3O4
Molecular Weight: 339.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1c2c(c(=O)[nH]c1=O)C(c1ccccc1)C1=C(COC1=O)N2
Standard InChI: InChI=1S/C18H17N3O4/c1-2-8-21-15-14(16(22)20-18(21)24)12(10-6-4-3-5-7-10)13-11(19-15)9-25-17(13)23/h3-7,12,19H,2,8-9H2,1H3,(H,20,22,24)
Standard InChI Key: JXTZQNJRSYNAJR-UHFFFAOYSA-N
Associated Targets(Human)
Bromodomain testis-specific protein 576 Activities
Bromodomain-containing protein 4 13122 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 339.35 | Molecular Weight (Monoisotopic): 339.1219 | AlogP: 1.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.88 | CX Basic pKa: | CX LogP: 1.34 | CX LogD: 1.34 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.82 | Np Likeness Score: -0.77 |
References
| 1. Ayoub AM, Hawk LML, Herzig RJ, Jiang J, Wisniewski AJ, Gee CT, Zhao P, Zhu JY, Berndt N, Offei-Addo NK, Scott TG, Qi J, Bradner JE, Ward TR, Schönbrunn E, Georg GI, Pomerantz WCK.. (2017) BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen., 60 (12): [PMID:28535045] [10.1021/acs.jmedchem.6b01336] |
Source
Source(1):