| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4565832
Max Phase: Preclinical
Molecular Formula: C16H23N5O
Molecular Weight: 301.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1[C@@H]2CCC[C@H]1C[C@@H](Nc1nc3cc[nH]c3c(=O)n1C)C2
Standard InChI: InChI=1S/C16H23N5O/c1-20-11-4-3-5-12(20)9-10(8-11)18-16-19-13-6-7-17-14(13)15(22)21(16)2/h6-7,10-12,17H,3-5,8-9H2,1-2H3,(H,18,19)/t10-,11+,12-
Standard InChI Key: CWPFWNXQOCOJHE-ZSBIGDGJSA-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: 301.39 | Molecular Weight (Monoisotopic): 301.1903 | AlogP: 1.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.95 | Molecular Species: BASE | 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: 9.12 | CX LogP: 0.99 | CX LogD: -0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -0.22 |
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):