| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4543497
Max Phase: Preclinical
Molecular Formula: C25H27N5O2
Molecular Weight: 429.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(Oc3ccccc3)cc2)C1
Standard InChI: InChI=1S/C25H27N5O2/c1-29-15-18(17-8-10-21(11-9-17)32-20-6-4-3-5-7-20)14-19(16-29)27-25-28-22-12-13-26-23(22)24(31)30(25)2/h3-13,18-19,26H,14-16H2,1-2H3,(H,27,28)/t18-,19+/m0/s1
Standard InChI Key: GVHCILCLTWXBGA-RBUKOAKNSA-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: 429.52 | Molecular Weight (Monoisotopic): 429.2165 | AlogP: 3.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.01 | CX Basic pKa: 7.72 | CX LogP: 3.48 | CX LogD: 2.97 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -0.35 |
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):