| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3976274
Max Phase: Preclinical
Molecular Formula: C12H7N3O2S
Molecular Weight: 257.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)/C(=C/c2cccc3nccnc23)S1
Standard InChI: InChI=1S/C12H7N3O2S/c16-11-9(18-12(17)15-11)6-7-2-1-3-8-10(7)14-5-4-13-8/h1-6H,(H,15,16,17)/b9-6-
Standard InChI Key: ZIBABCRAQVBQJF-TWGQIWQCSA-N
Associated Targets(Human)
CDGSH iron-sulfur domain-containing protein 1 222 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: 257.27 | Molecular Weight (Monoisotopic): 257.0259 | AlogP: 1.95 | #Rotatable Bonds: 1 |
| Polar Surface Area: 71.95 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.20 | CX Basic pKa: 1.51 | CX LogP: 1.18 | CX LogD: 0.02 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: -1.32 |
References
| 1. Geldenhuys WJ, Yonutas HM, Morris DL, Sullivan PG, Darvesh AS, Leeper TC.. (2016) Identification of small molecules that bind to the mitochondrial protein mitoNEET., 26 (21): [PMID:27687671] [10.1016/j.bmcl.2016.09.009] |
Source
Source(1):