| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272515
Max Phase: Preclinical
Molecular Formula: C19H23N3O3S
Molecular Weight: 373.48
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)Nc1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C19H23N3O3S/c1-26(24,25)20-17-7-9-18(10-8-17)21-11-13-22(14-12-21)19(23)15-16-5-3-2-4-6-16/h2-10,20H,11-15H2,1H3
Standard InChI Key: YYLNHAMFQAKGJA-UHFFFAOYSA-N
Associated Targets(Human)
ME3 Tbio NADP-dependent malic enzyme, mitochondrial (80 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: 373.48 | Molecular Weight (Monoisotopic): 373.1460 | AlogP: 1.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.78 | CX Basic pKa: 3.87 | CX LogP: 1.36 | CX LogD: 1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.87 | Np Likeness Score: -1.64 |
References
| 1. Sheth G, Shah SR, Sengupta P, Jarag T, Chimanwala S, Sairam KVVM, Jain V, Talwar R, Dhanave A, Raviya M, Menon S, Trivedi S, Chitturi TR.. (2023) In the Quest for Potent and Selective Malic Enzyme 3 Inhibitors for the Treatment of Pancreatic Ductal Adenocarcinoma., 14 (1.0): [PMID:36655126] [10.1021/acsmedchemlett.2c00369] |
Source
Source(1):