| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206872
Max Phase: Preclinical
Molecular Formula: C23H24N4O2S
Molecular Weight: 420.54
Associated Items:
Representations
Canonical SMILES: CCC(SC1=Nc2ccccc2C2=NC(C(C)C)C(=O)N12)C(=O)Nc1ccccc1
Standard InChI: InChI=1S/C23H24N4O2S/c1-4-18(21(28)24-15-10-6-5-7-11-15)30-23-25-17-13-9-8-12-16(17)20-26-19(14(2)3)22(29)27(20)23/h5-14,18-19H,4H2,1-3H3,(H,24,28)
Standard InChI Key: NSRWQNPVXLFYFQ-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 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: 420.54 | Molecular Weight (Monoisotopic): 420.1620 | AlogP: 4.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.13 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.17 | CX Basic pKa: 1.98 | CX LogP: 5.35 | CX LogD: 5.35 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.78 | Np Likeness Score: -1.02 |
References
| 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
Source(1):