ID: ALA5282362
Chembl Id: CHEMBL5282362
Max Phase: Preclinical
Molecular Formula: C9H13N3O
Molecular Weight: 179.22
Associated Items:
Canonical SMILES: Oc1ccc(N2CCNCC2)nc1
Standard InChI: InChI=1S/C9H13N3O/c13-8-1-2-9(11-7-8)12-5-3-10-4-6-12/h1-2,7,10,13H,3-6H2
Standard InChI Key: CEXLVTBKTLENMJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 179.22 | Molecular Weight (Monoisotopic): 179.1059 | AlogP: 0.20 | #Rotatable Bonds: 1 |
| Polar Surface Area: 48.39 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.12 | CX Basic pKa: 8.75 | CX LogP: 0.36 | CX LogD: -0.80 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.65 | Np Likeness Score: -1.27 |
| 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] |
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