| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5182989
Max Phase: Preclinical
Molecular Formula: C8H7ClN4
Molecular Weight: 194.62
Associated Items:
Representations
Canonical SMILES: NNc1nnc(Cl)c2ccccc12
Standard InChI: InChI=1S/C8H7ClN4/c9-7-5-3-1-2-4-6(5)8(11-10)13-12-7/h1-4H,10H2,(H,11,13)
Standard InChI Key: UQTJGZYAFKMABR-UHFFFAOYSA-N
Associated Targets(Human)
Aspartate aminotransferase, cytoplasmic 118 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 194.62 | Molecular Weight (Monoisotopic): 194.0359 | AlogP: 1.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.16 | CX LogP: 1.58 | CX LogD: 1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.53 | Np Likeness Score: -1.26 |
References
| 1. Wu Q, Sun Z, Chen Z, Liu J, Ding H, Luo C, Wang M, Du D.. (2022) The discovery of a non-competitive GOT1 inhibitor, hydralazine hydrochloride, via a coupling reaction-based high-throughput screening assay., 73 [PMID:35820623] [10.1016/j.bmcl.2022.128883] |
Source
Source(1):