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ID: ALA5279589
Max Phase: Preclinical
Molecular Formula: C16H19N3O2S
Molecular Weight: 317.41
Associated Items:
Representations
Canonical SMILES: O=C(CCc1cccs1)N1CCN(c2ccc(O)cn2)CC1
Standard InChI: InChI=1S/C16H19N3O2S/c20-13-3-5-15(17-12-13)18-7-9-19(10-8-18)16(21)6-4-14-2-1-11-22-14/h1-3,5,11-12,20H,4,6-10H2
Standard InChI Key: ZQZACIKLLIUJCK-UHFFFAOYSA-N
Associated Targets(Human)
ME3 Tbio NADP-dependent malic enzyme, mitochondrial (80 Activities)
ME2 Tbio NAD-dependent malic enzyme, mitochondrial (32 Activities)
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ME1 Tchem NADP-dependent malic enzyme (42 Activities)
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BXPC-3 (2997 Activities)
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HCE-T (147 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 317.41 | Molecular Weight (Monoisotopic): 317.1198 | AlogP: 2.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.07 | CX Basic pKa: 6.20 | CX LogP: 2.42 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: -2.17 |
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):