ID: ALA5207816
Chembl Id: CHEMBL5207816
Cas Number: 1217707-72-6
PubChem CID: 50798499
Max Phase: Preclinical
Molecular Formula: C26H28N4O2S
Molecular Weight: 460.60
Associated Items:
Canonical SMILES: CCC(SC1=Nc2ccccc2C2=NC(C(C)CC)C(=O)N12)C(=O)N1CCc2ccccc21
Standard InChI: InChI=1S/C26H28N4O2S/c1-4-16(3)22-25(32)30-23(28-22)18-11-7-8-12-19(18)27-26(30)33-21(5-2)24(31)29-15-14-17-10-6-9-13-20(17)29/h6-13,16,21-22H,4-5,14-15H2,1-3H3
Standard InChI Key: YPVIWWOVQLNSNQ-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: 460.60 | Molecular Weight (Monoisotopic): 460.1933 | AlogP: 4.79 | #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: 10.13 | CX Basic pKa: 2.02 | CX LogP: 5.70 | CX LogD: 5.70 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.64 | Np Likeness Score: -0.72 |
| 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):
