| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4591469
Max Phase: Preclinical
Molecular Formula: C22H25ClN2O9
Molecular Weight: 460.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.Cl
Standard InChI: InChI=1S/C22H24N2O9.ClH/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);1H/t12-,13-,14+,17+,21-,22+;/m1./s1
Standard InChI Key: SVDOODSCHVSYEK-IFLJXUKPSA-N
Associated Targets(non-human)
Micrococcus luteus 7463 Activities
Escherichia coli 133304 Activities
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Chromobacterium violaceum 349 Activities
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Bacillus subtilis 32866 Activities
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Staphylococcus aureus 210822 Activities
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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 |
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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: 460.44 | Molecular Weight (Monoisotopic): 460.1482 | AlogP: -1.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 201.85 | Molecular Species: ACID | HBA: 10 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.50 | CX Basic pKa: 6.15 | CX LogP: -4.87 | CX LogD: -7.35 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: 1.44 |
References
| 1. Phukhamsakda C, Macabeo APG, Huch V, Cheng T, Hyde KD, Stadler M.. (2019) Sparticolins A-G, Biologically Active Oxidized Spirodioxynaphthalene Derivatives from the Ascomycete Sparticola junci., 82 (10): [PMID:31599583] [10.1021/acs.jnatprod.9b00604] |
Source
Source(1):