| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392640
Max Phase: Preclinical
Molecular Formula: C19H23FN4O2S2
Molecular Weight: 422.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(S(C)(=O)=O)cc3F)CC2)c1
Standard InChI: InChI=1S/C19H23FN4O2S2/c1-13-10-14(2)21-18(11-13)22-19(27)24-8-6-23(7-9-24)17-5-4-15(12-16(17)20)28(3,25)26/h4-5,10-12H,6-9H2,1-3H3,(H,21,22,27)
Standard InChI Key: QDOOTKYTNVPIRU-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 422.55 | Molecular Weight (Monoisotopic): 422.1246 | AlogP: 2.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.48 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -2.23 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):