| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4878814
Max Phase: Preclinical
Molecular Formula: C22H24N2O4S4
Molecular Weight: 508.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(Cc1ccc(C(=O)O)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C22H24N2O4S4/c1-3-23(13-15-5-9-17(10-6-15)19(25)26)21(29)31-32-22(30)24(4-2)14-16-7-11-18(12-8-16)20(27)28/h5-12H,3-4,13-14H2,1-2H3,(H,25,26)(H,27,28)
Standard InChI Key: CZHUIHXXAJKBKY-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Aldehyde dehydrogenase 509 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 508.71 | Molecular Weight (Monoisotopic): 508.0619 | AlogP: 5.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 81.08 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.76 | CX Basic pKa: | CX LogP: 6.21 | CX LogD: -0.03 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -0.57 |
References
| 1. Omran Z.. (2021) Development of new disulfiram analogues as ALDH1a1-selective inhibitors., 40 [PMID:33744437] [10.1016/j.bmcl.2021.127958] |
Source
Source(1):