| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2139758
Max Phase: Preclinical
Molecular Formula: C28H37N3O3S
Molecular Weight: 495.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1cc2c(c(-c3cccc(C4=CCCCC4)c3)n1)[C@@H](CCO)N([S+]([O-])C(C)(C)C)C2
Standard InChI: InChI=1S/C28H37N3O3S/c1-28(2,3)35(34)31-18-22-17-23(27(33)30(4)5)29-26(25(22)24(31)14-15-32)21-13-9-12-20(16-21)19-10-7-6-8-11-19/h9-10,12-13,16-17,24,32H,6-8,11,14-15,18H2,1-5H3/t24-,35?/m1/s1
Standard InChI Key: BHMXZQNILSRILV-YAYCPNDQSA-N
Associated Targets(non-human)
Putative uncharacterized protein 6616 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 495.69 | Molecular Weight (Monoisotopic): 495.2556 | AlogP: 5.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.02 | CX Basic pKa: 0.01 | CX LogP: 2.71 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.56 | Np Likeness Score: -0.28 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):