ID: ALA5203002
Chembl Id: CHEMBL5203002
PubChem CID: 168292744
Max Phase: Preclinical
Molecular Formula: C26H30N4O2S
Molecular Weight: 462.62
Associated Items:
Canonical SMILES: CCC(SC1=Nc2ccccc2C2=NC(CC(C)C)C(=O)N12)C(=O)N1CCC2C=CC=CC21
Standard InChI: InChI=1S/C26H30N4O2S/c1-4-22(25(32)29-14-13-17-9-5-8-12-21(17)29)33-26-28-19-11-7-6-10-18(19)23-27-20(15-16(2)3)24(31)30(23)26/h5-12,16-17,20-22H,4,13-15H2,1-3H3
Standard InChI Key: SKVFURMNSVKXFK-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: 462.62 | Molecular Weight (Monoisotopic): 462.2089 | AlogP: 4.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.97 | CX Basic pKa: 2.20 | CX LogP: 5.05 | CX LogD: 5.04 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.65 | Np Likeness Score: -0.26 |
| 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):
