ID: ALA497521
Chembl Id: CHEMBL497521
PubChem CID: 10329907
Max Phase: Preclinical
Molecular Formula: C10H13NO2
Molecular Weight: 179.22
Molecule Type: Small molecule
Associated Items:
Synonyms: sulcatin | Sulcatin|CHEMBL497521|SCHEMBL2040356|3-(1,4-dimethylpyridin-1-ium-3-yl)propanoate
Canonical SMILES: Cc1cc[n+](C)cc1CCC(=O)[O-]
Standard InChI: InChI=1S/C10H13NO2/c1-8-5-6-11(2)7-9(8)3-4-10(12)13/h5-7H,3-4H2,1-2H3
Standard InChI Key: GOOKIFCKRCPTIL-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: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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| Molecular Weight: 179.22 | Molecular Weight (Monoisotopic): 179.0946 | AlogP: -0.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 44.01 | Molecular Species: ACID | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.79 | CX Basic pKa: ┄ | CX LogP: -2.59 | CX LogD: -2.82 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.59 | Np Likeness Score: 0.29 |
| 1. Aiello A, Fattorusso E, Menna M, Iuvone T.. (2000) Sulcatin, a novel antiproliferative N-methylpyridinium alkaloid from the ascidian Microcosmus vulgaris., 63 (4): [PMID:10785429] [10.1021/np990513n] |
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