| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183633
Max Phase: Preclinical
Molecular Formula: C33H41N3O2
Molecular Weight: 511.71
Associated Items:
Representations
Canonical SMILES: CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3C2)c2ccccc2C(=O)N1CCCOC(C)C
Standard InChI: InChI=1S/C33H41N3O2/c1-7-34-30-19-24-18-25-20-31(35-8-2)23(6)17-29(25)33(28(24)16-22(30)5)27-13-10-9-12-26(27)32(37)36(33)14-11-15-38-21(3)4/h9-10,12-13,16-17,19-21,34-35H,7-8,11,14-15,18H2,1-6H3
Standard InChI Key: FUWUVEVRVHNIAK-UHFFFAOYSA-N
Associated Targets(Human)
EJ 302 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: 511.71 | Molecular Weight (Monoisotopic): 511.3199 | AlogP: 6.63 | #Rotatable Bonds: 9 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.08 | CX LogP: 6.05 | CX LogD: 6.04 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: -0.44 |
References
| 1. Lu D, Yang T, Tang N, Li C, Song Y, Wang L, Wong WY, Yin SF, Xing Y, Kambe N, Qiu R.. (2022) A pH-Dependent rhodamine fluorophore with antiproliferative activity of bladder cancer in Vitro/Vivo and apoptosis mechanism., 236 [PMID:35385804] [10.1016/j.ejmech.2022.114293] |
Source
Source(1):