| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4581184
Max Phase: Preclinical
Molecular Formula: C21H25N5O3
Molecular Weight: 395.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1C[C@@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@@H](c2ccc3c(c2)OCCO3)C1
Standard InChI: InChI=1S/C21H25N5O3/c1-25-11-14(13-3-4-17-18(10-13)29-8-7-28-17)9-15(12-25)23-21-24-16-5-6-22-19(16)20(27)26(21)2/h3-6,10,14-15,22H,7-9,11-12H2,1-2H3,(H,23,24)/t14-,15+/m1/s1
Standard InChI Key: PUFPGLSWMMJNSE-CABCVRRESA-N
Associated Targets(Human)
Histone acetyltransferase PCAF 884 Activities
Associated Targets(non-human)
MEF 1005 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 395.46 | Molecular Weight (Monoisotopic): 395.1957 | AlogP: 1.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.41 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.01 | CX Basic pKa: 7.47 | CX LogP: 1.49 | CX LogD: 1.14 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -0.28 |
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):