| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306083
Max Phase: Preclinical
Molecular Formula: C23H27N5O4S
Molecular Weight: 469.57
Associated Items:
Representations
Canonical SMILES: CCCn1c(NC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)nc2ccccc21
Standard InChI: InChI=1S/C23H27N5O4S/c1-3-11-28-21-10-5-4-9-20(21)24-23(28)25-22(30)18-7-6-8-19(16-18)33(31,32)27-14-12-26(13-15-27)17(2)29/h4-10,16H,3,11-15H2,1-2H3,(H,24,25,30)
Standard InChI Key: BFPNNYVMIOAISH-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 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: 469.57 | Molecular Weight (Monoisotopic): 469.1784 | AlogP: 2.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.82 | CX Basic pKa: 2.13 | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.60 | Np Likeness Score: -2.07 |
References
| 1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(1):