| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288660
Max Phase: Preclinical
Molecular Formula: C22H23N5O
Molecular Weight: 373.46
Associated Items:
Representations
Canonical SMILES: O=NC1C=c2cc/c(=c3\nc(C4CCNCC4)[nH]c3=C3C=CNC=C3)cc2C1
Standard InChI: InChI=1S/C22H23N5O/c28-27-19-12-16-1-2-17(11-18(16)13-19)21-20(14-3-7-23-8-4-14)25-22(26-21)15-5-9-24-10-6-15/h1-4,7-8,11-12,15,19,23-24H,5-6,9-10,13H2,(H,25,26)/b21-17+
Standard InChI Key: BYFHOKFVPQCBBK-HEHNFIMWSA-N
Associated Targets(Human)
Bromodomain testis-specific protein 576 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 373.46 | Molecular Weight (Monoisotopic): 373.1903 | AlogP: 1.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.17 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.24 | CX Basic pKa: 10.44 | CX LogP: -0.92 | CX LogD: -4.29 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: 0.29 |
References
| 1. Carlino L, Rastelli G.. (2016) Dual Kinase-Bromodomain Inhibitors in Anticancer Drug Discovery: A Structural and Pharmacological Perspective., 59 (20): [PMID:27559828] [10.1021/acs.jmedchem.6b00438] |
Source
Source(1):