| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5170907
Max Phase: Preclinical
Molecular Formula: C27H28O5
Molecular Weight: 432.52
Associated Items:
Representations
Canonical SMILES: CC(C)=CCc1cc(/C=C2\OC(=O)C(c3ccc(O)c(CC=C(C)C)c3)=C2O)ccc1O
Standard InChI: InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/b24-14-
Standard InChI Key: LFDYHAWYVIBCDT-OYKKKHCWSA-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: 432.52 | Molecular Weight (Monoisotopic): 432.1937 | AlogP: 5.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.91 | CX Basic pKa: | CX LogP: 6.21 | CX LogD: 5.58 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: 1.15 |
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):