| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1234901
Max Phase: Preclinical
Molecular Formula: C22H22IN7O4S2
Molecular Weight: 639.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1cc(CNS(=O)(=O)c2ccc(I)cc2)nn1)N1CCC(c2nc(-c3cccs3)no2)CC1
Standard InChI: InChI=1S/C22H22IN7O4S2/c23-16-3-5-18(6-4-16)36(32,33)24-12-17-13-30(28-26-17)14-20(31)29-9-7-15(8-10-29)22-25-21(27-34-22)19-2-1-11-35-19/h1-6,11,13,15,24H,7-10,12,14H2
Standard InChI Key: WXICWMCKWJCJBV-UHFFFAOYSA-N
Associated Targets(non-human)
ethR HTH-type transcriptional regulator EthR (94 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: 639.50 | Molecular Weight (Monoisotopic): 639.0219 | AlogP: 2.88 | #Rotatable Bonds: 8 |
| Polar Surface Area: 136.11 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.61 | CX Basic pKa: 0.12 | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -2.80 |
References
| 1. Unver MY, Gierse RM, Ritchie H, Hirsch AKH.. (2018) Druggability Assessment of Targets Used in Kinetic Target-Guided Synthesis., 61 (21): [PMID:29873484] [10.1021/acs.jmedchem.8b00266] |
Source
Source(1):