| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4086263
Max Phase: Preclinical
Molecular Formula: C17H15N3O5
Molecular Weight: 341.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2C3=C(COC3=O)Nc3c2c(=O)[nH]c(=O)n3C)cc1
Standard InChI: InChI=1S/C17H15N3O5/c1-20-14-13(15(21)19-17(20)23)11(8-3-5-9(24-2)6-4-8)12-10(18-14)7-25-16(12)22/h3-6,11,18H,7H2,1-2H3,(H,19,21,23)
Standard InChI Key: RDJWSVQIOXAMKF-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 |
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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: 341.32 | Molecular Weight (Monoisotopic): 341.1012 | AlogP: 0.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 102.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.59 | CX Basic pKa: | CX LogP: 0.30 | CX LogD: 0.30 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -0.52 |
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):