| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196404
Max Phase: Preclinical
Molecular Formula: C26H31N3O
Molecular Weight: 401.55
Associated Items:
Representations
Canonical SMILES: CCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(CC)cc2)cc1
Standard InChI: InChI=1S/C26H31N3O/c1-3-19-5-9-22(10-6-19)25-26(23-11-7-20(4-2)8-12-23)29-24(17-28-25)30-18-21-13-15-27-16-14-21/h5-12,17,21,27H,3-4,13-16,18H2,1-2H3
Standard InChI Key: VWLAWQZTAUCRPM-UHFFFAOYSA-N
Associated Targets(Human)
Histone acetyltransferase p300 1259 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 401.55 | Molecular Weight (Monoisotopic): 401.2467 | AlogP: 5.31 | #Rotatable Bonds: 7 |
| Polar Surface Area: 47.04 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.35 | CX LogP: 6.06 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -0.60 |
References
| 1. Nie S, Wu F, Wu J, Li X, Zhou C, Yao Y, Song Y.. (2022) Structure-activity relationship and antitumor activity of 1,4-pyrazine-containing inhibitors of histone acetyltransferases P300/CBP., 237 [PMID:35512565] [10.1016/j.ejmech.2022.114407] |
Source
Source(1):