| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4783072
Max Phase: Preclinical
Molecular Formula: C21H19N5O2S
Molecular Weight: 405.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1N/N=C1\C(=O)N(c2ncc(-c3ccccc3)s2)N=C1C
Standard InChI: InChI=1S/C21H19N5O2S/c1-3-28-17-12-8-7-11-16(17)23-24-19-14(2)25-26(20(19)27)21-22-13-18(29-21)15-9-5-4-6-10-15/h4-13,23H,3H2,1-2H3/b24-19-
Standard InChI Key: OBLLSYLNPPBJLK-CLCOLTQESA-N
Associated Targets(Human)
Apoptosis regulator BAX 73 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 405.48 | Molecular Weight (Monoisotopic): 405.1259 | AlogP: 4.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.18 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.21 | CX Basic pKa: | CX LogP: 5.18 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -1.55 |
References
| 1. Liang T,Zhou Y,Elhassan RM,Hou X,Yang X,Fang H. (2020) HDAC-Bax Multiple Ligands Enhance Bax-Dependent Apoptosis in HeLa Cells., 63 (20.0): [PMID:33021789] [10.1021/acs.jmedchem.0c01454] |
Source
Source(1):