| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4452487
Max Phase: Preclinical
Molecular Formula: C25H25N3O2
Molecular Weight: 399.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccc([C@@H](Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1C
Standard InChI: InChI=1S/C25H25N3O2/c1-4-30-21-13-11-19(15-16(21)2)23(28-22-7-5-6-14-26-22)20-12-10-18-9-8-17(3)27-24(18)25(20)29/h5-15,23,29H,4H2,1-3H3,(H,26,28)/t23-/m1/s1
Standard InChI Key: CYNZBLNMIJNBSF-HSZRJFAPSA-N
Associated Targets(Human)
Transcription factor E2F1 14 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: 399.49 | Molecular Weight (Monoisotopic): 399.1947 | AlogP: 5.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.55 | CX Basic pKa: 6.53 | CX LogP: 5.03 | CX LogD: 4.94 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -1.23 |
References
| 1. Rosales-Hurtado M, Lebeau A, Bourouh C, Cebrian-Torrejon G, Albalat M, Jean M, Naubron JV, Annicotte JS, Benfodda Z, Meffre P.. (2019) Improved synthesis, resolution, absolute configuration determination and biological evaluation of HLM006474 enantiomers., 29 (3): [PMID:30578036] [10.1016/j.bmcl.2018.12.037] |
Source
Source(1):