ID: ALA5194704
Chembl Id: CHEMBL5194704
PubChem CID: 50798587
Max Phase: Preclinical
Molecular Formula: C24H26N4O2S
Molecular Weight: 434.57
Associated Items:
Canonical SMILES: CCC(SC1=Nc2ccccc2C2=NC(CC(C)C)C(=O)N12)C(=O)Nc1ccccc1
Standard InChI: InChI=1S/C24H26N4O2S/c1-4-20(22(29)25-16-10-6-5-7-11-16)31-24-27-18-13-9-8-12-17(18)21-26-19(14-15(2)3)23(30)28(21)24/h5-13,15,19-20H,4,14H2,1-3H3,(H,25,29)
Standard InChI Key: JLVJOCQFXIDWBN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 434.57 | Molecular Weight (Monoisotopic): 434.1776 | AlogP: 4.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.97 | CX Basic pKa: 2.09 | CX LogP: 5.72 | CX LogD: 5.72 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.71 | Np Likeness Score: -1.00 |
| 1. Li B, Yang K, Liang D, Jiang C, Ma Z.. (2021) Discovery and development of selective aldehyde dehydrogenase 1A1 (ALDH1A1) inhibitors., 209 [PMID:33328099] [10.1016/j.ejmech.2020.112940] |
Source(1):
