| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4104541
Max Phase: Preclinical
Molecular Formula: C21H23N3O4
Molecular Weight: 381.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOC(=O)C1=C(C)Nc2c(c(=O)[nH]c(=O)n2CC)C1c1ccc(C)cc1
Standard InChI: InChI=1S/C21H23N3O4/c1-5-11-28-20(26)15-13(4)22-18-17(19(25)23-21(27)24(18)6-2)16(15)14-9-7-12(3)8-10-14/h5,7-10,16,22H,1,6,11H2,2-4H3,(H,23,25,27)
Standard InChI Key: WWSMMSQOAGMCFL-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 381.43 | Molecular Weight (Monoisotopic): 381.1689 | AlogP: 2.43 | #Rotatable Bonds: 5 |
| 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: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -0.94 |
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):