| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4539318
Max Phase: Preclinical
Molecular Formula: C21H25N5O
Molecular Weight: 363.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccccc2)C1
Standard InChI: InChI=1S/C21H25N5O/c1-3-11-26-13-16(15-7-5-4-6-8-15)12-17(14-26)23-21-24-18-9-10-22-19(18)20(27)25(21)2/h3-10,16-17,22H,1,11-14H2,2H3,(H,23,24)/t16-,17+/m0/s1
Standard InChI Key: NKLONURTQFZVHM-DLBZAZTESA-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: 363.47 | Molecular Weight (Monoisotopic): 363.2059 | AlogP: 2.72 | #Rotatable Bonds: 5 |
| 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: 7.55 | CX LogP: 2.71 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -0.57 |
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):