| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195462
Max Phase: Preclinical
Molecular Formula: C33H34N4O
Molecular Weight: 502.66
Associated Items:
Representations
Canonical SMILES: CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3C2)c2ccccc2C(=O)N1Cc1ccccn1
Standard InChI: InChI=1S/C33H34N4O/c1-5-34-30-18-23-17-24-19-31(35-6-2)22(4)16-29(24)33(28(23)15-21(30)3)27-13-8-7-12-26(27)32(38)37(33)20-25-11-9-10-14-36-25/h7-16,18-19,34-35H,5-6,17,20H2,1-4H3
Standard InChI Key: MCBXRYDMKZFYMY-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: 502.66 | Molecular Weight (Monoisotopic): 502.2733 | AlogP: 6.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.26 | 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: 5.13 | CX LogP: 5.85 | CX LogD: 5.85 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: -0.55 |
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):