| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4545594
Max Phase: Preclinical
Molecular Formula: C19H22BrN5O
Molecular Weight: 416.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2cccc(Br)c2)C1
Standard InChI: InChI=1S/C19H22BrN5O/c1-24-10-13(12-4-3-5-14(20)8-12)9-15(11-24)22-19-23-16-6-7-21-17(16)18(26)25(19)2/h3-8,13,15,21H,9-11H2,1-2H3,(H,22,23)/t13-,15+/m0/s1
Standard InChI Key: UAQWSIGLPCUFJO-DZGCQCFKSA-N
Associated Targets(Human)
Histone acetyltransferase PCAF 884 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 416.32 | Molecular Weight (Monoisotopic): 415.1008 | AlogP: 2.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.01 | CX Basic pKa: 6.82 | CX LogP: 2.75 | CX LogD: 2.65 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -0.46 |
References
| 1. Huang L, Li H, Li L, Niu L, Seupel R, Wu C, Cheng W, Chen C, Ding B, Brennan PE, Yang S.. (2019) Discovery of Pyrrolo[3,2- d]pyrimidin-4-one Derivatives as a New Class of Potent and Cell-Active Inhibitors of P300/CBP-Associated Factor Bromodomain., 62 (9): [PMID:30998845] [10.1021/acs.jmedchem.9b00096] |
Source
Source(1):