Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4098548
Max Phase: Preclinical
Molecular Formula: C23H32ClNO5
Molecular Weight: 338.52
Molecule Type: Small molecule
Associated Items:
ID: ALA4098548
Max Phase: Preclinical
Molecular Formula: C23H32ClNO5
Molecular Weight: 338.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(/C=C/c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
Standard InChI: InChI=1S/C23H32NO.ClHO4/c1-22(2,3)20-15-18(16-21(25-20)23(4,5)6)10-9-17-11-13-19(14-12-17)24(7)8;2-1(3,4)5/h9-16H,1-8H3;(H,2,3,4,5)/q+1;/p-1/b10-9+;
Standard InChI Key: VMHHIKFQHFTOTC-RRABGKBLSA-M
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: 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: 338.52 | Molecular Weight (Monoisotopic): 338.2478 | AlogP: 6.39 | #Rotatable Bonds: 3 |
Polar Surface Area: 14.54 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
#RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 4.80 | CX LogP: 7.89 | CX LogD: 7.89 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -0.09 |
1. Wu S, Wang Y, Liu N, Dong G, Sheng C.. (2017) Tackling Fungal Resistance by Biofilm Inhibitors., 60 (6): [PMID:28051303] [10.1021/acs.jmedchem.6b01203] |
2. Liu N, Tu J, Dong G, Wang Y, Sheng C.. (2018) Emerging New Targets for the Treatment of Resistant Fungal Infections., 61 (13): [PMID:29294275] [10.1021/acs.jmedchem.7b01413] |
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