ID: ALA5183441
Chembl Id: CHEMBL5183441
PubChem CID: 164516872
Max Phase: Preclinical
Molecular Formula: C31H36F3N5O4
Molecular Weight: 599.65
Associated Items:
Canonical SMILES: CC(C)c1ccc(C(=O)N2CCN(CCC(=O)N(Cc3cccc(C(F)(F)F)c3)c3cn(C)c(=O)n(C)c3=O)CC2)cc1
Standard InChI: InChI=1S/C31H36F3N5O4/c1-21(2)23-8-10-24(11-9-23)28(41)38-16-14-37(15-17-38)13-12-27(40)39(26-20-35(3)30(43)36(4)29(26)42)19-22-6-5-7-25(18-22)31(32,33)34/h5-11,18,20-21H,12-17,19H2,1-4H3
Standard InChI Key: SQMOQZDCIVMBQX-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: 599.65 | Molecular Weight (Monoisotopic): 599.2719 | AlogP: 3.61 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.14 | CX LogP: 3.65 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.40 | Np Likeness Score: -1.67 |
| 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):
