| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1373845
Max Phase: Preclinical
Molecular Formula: C16H13FN2O3
Molecular Weight: 300.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(=O)n(OCc2ccccc2F)c2ccccc2[n+]1[O-]
Standard InChI: InChI=1S/C16H13FN2O3/c1-11-16(20)19(15-9-5-4-8-14(15)18(11)21)22-10-12-6-2-3-7-13(12)17/h2-9H,10H2,1H3
Standard InChI Key: SMERDLABVRNKGX-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HBB Tbio Hemoglobin beta chain (329 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
CAPN2 Calpain 2 (1172 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NS1 Nonstructural protein 1 (33327 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: 300.29 | Molecular Weight (Monoisotopic): 300.0910 | AlogP: 1.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.17 | Molecular Species: ACID | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.32 | CX Basic pKa: | CX LogP: -0.12 | CX LogD: 1.91 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: -0.99 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):