| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203529
Max Phase: Preclinical
Molecular Formula: C26H31ClN6O2
Molecular Weight: 495.03
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCc2nc3cc(-c4cnn(C)n4)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl
Standard InChI: InChI=1S/C26H31ClN6O2/c1-18(32-10-12-35-13-11-32)17-33-24-7-6-20(23-16-28-31(2)30-23)15-22(24)29-26(33)9-5-19-4-8-25(34-3)21(27)14-19/h4,6-8,14-16,18H,5,9-13,17H2,1-3H3/t18-/m0/s1
Standard InChI Key: WIDOBDFZBZQIPB-SFHVURJKSA-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: 495.03 | Molecular Weight (Monoisotopic): 494.2197 | AlogP: 4.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 70.23 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.19 | CX LogP: 4.33 | CX LogD: 4.12 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -1.51 |
References
| 1. Chen Z, Li J, Yang H, He Y, Shi Q, Chang Q, Liu R, Huang X, Li Y.. (2022) Discovery of novel benzimidazole derivatives as potent p300 bromodomain inhibitors with anti-proliferative activity in multiple cancer cells., 66 [PMID:35569250] [10.1016/j.bmc.2022.116784] |
Source
Source(1):