| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4475074
Max Phase: Preclinical
Molecular Formula: C14H17NO2
Molecular Weight: 231.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cn(C[C@@H](C)CO)c2ccccc12
Standard InChI: InChI=1S/C14H17NO2/c1-10(9-16)7-15-8-13(11(2)17)12-5-3-4-6-14(12)15/h3-6,8,10,16H,7,9H2,1-2H3/t10-/m1/s1
Standard InChI Key: HMRRISXAKFHMPL-SNVBAGLBSA-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: 231.29 | Molecular Weight (Monoisotopic): 231.1259 | AlogP: 2.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.70 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -0.56 |
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):