| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4528565
Max Phase: Preclinical
Molecular Formula: C26H29N5O
Molecular Weight: 427.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1c(N[C@@H]2C[C@H](c3ccccc3)CN(CCc3ccccc3)C2)nc2cc[nH]c2c1=O
Standard InChI: InChI=1S/C26H29N5O/c1-30-25(32)24-23(12-14-27-24)29-26(30)28-22-16-21(20-10-6-3-7-11-20)17-31(18-22)15-13-19-8-4-2-5-9-19/h2-12,14,21-22,27H,13,15-18H2,1H3,(H,28,29)/t21-,22+/m0/s1
Standard InChI Key: CYAQNRXNBFHDQR-FCHUYYIVSA-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: 427.55 | Molecular Weight (Monoisotopic): 427.2372 | AlogP: 3.77 | #Rotatable Bonds: 6 |
| 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: 8.84 | CX LogP: 3.99 | CX LogD: 2.51 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -0.60 |
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):