| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1684098
Max Phase: Preclinical
Molecular Formula: C10H11NO7S
Molecular Weight: 289.27
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NSC-85661
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)NCCO)c1
Standard InChI: InChI=1S/C10H11NO7S/c12-2-1-11-19(17,18)8-4-6(9(13)14)3-7(5-8)10(15)16/h3-5,11-12H,1-2H2,(H,13,14)(H,15,16)
Standard InChI Key: FTDNLZBUHWINMF-UHFFFAOYSA-N
Associated Targets(Human)
GATA4 Tbio Transcription factor GATA-4 (19 Activities)
TBX5 Tbio T-box transcription factor TBX5 (4 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NFATC1 Tchem Nuclear factor of activated T-cells cytoplasmic 1 (86 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HeLa (62764 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK293 (82097 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
C2C12 (756 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Gata4 Transcription factor GATA-4 (136 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: 289.27 | Molecular Weight (Monoisotopic): 289.0256 | AlogP: -0.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 141.00 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.21 | CX Basic pKa: | CX LogP: -0.57 | CX LogD: -7.18 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.55 | Np Likeness Score: -0.86 |
References
| 1. El-Hachem N, Nemer G.. (2011) Identification of new GATA4-small molecule inhibitors by structure-based virtual screening., 19 (5): [PMID:21310620] [10.1016/j.bmc.2011.01.022] |
Source
Source(1):