| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4093510
Max Phase: Preclinical
Molecular Formula: C19H19N3O3
Molecular Weight: 337.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CCC1=O)N2
Standard InChI: InChI=1S/C19H19N3O3/c1-3-22-17-16(18(24)21-19(22)25)14(11-6-4-10(2)5-7-11)15-12(20-17)8-9-13(15)23/h4-7,14,20H,3,8-9H2,1-2H3,(H,21,24,25)
Standard InChI Key: GFYQCHZFSLHBOA-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: 337.38 | Molecular Weight (Monoisotopic): 337.1426 | AlogP: 2.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.88 | CX Basic pKa: | CX LogP: 1.68 | CX LogD: 1.68 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: -0.95 |
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):