| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4547880
Max Phase: Preclinical
Molecular Formula: C23H29N5O2
Molecular Weight: 407.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1c(N[C@H]2C[C@H]3CCC[C@@H](C2)N3C[C@H](O)c2ccccc2)nc2cc[nH]c2c1=O
Standard InChI: InChI=1S/C23H29N5O2/c1-27-22(30)21-19(10-11-24-21)26-23(27)25-16-12-17-8-5-9-18(13-16)28(17)14-20(29)15-6-3-2-4-7-15/h2-4,6-7,10-11,16-18,20,24,29H,5,8-9,12-14H2,1H3,(H,25,26)/t16-,17+,18-,20-/m0/s1
Standard InChI Key: QNDMHXNFQXCORG-DMUMMCEESA-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: 407.52 | Molecular Weight (Monoisotopic): 407.2321 | AlogP: 2.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.18 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.00 | CX Basic pKa: 9.01 | CX LogP: 2.09 | CX LogD: 0.45 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -0.39 |
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):