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ID: ALA2392527
Max Phase: Preclinical
Molecular Formula: C18H18ClF3N2O3
Molecular Weight: 402.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(CCl)oc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1O
Standard InChI: InChI=1S/C18H18ClF3N2O3/c19-10-14-9-15(25)17(26)16(27-14)11-23-5-7-24(8-6-23)13-3-1-12(2-4-13)18(20,21)22/h1-4,9,26H,5-8,10-11H2
Standard InChI Key: GQBZKLIASIUGHE-UHFFFAOYSA-N
Associated Targets(Human)
MRC5 9203 Activities
Associated Targets(non-human)
Human respirovirus 3 1674 Activities
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Vero 26788 Activities
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Human alphaherpesvirus 1 11089 Activities
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Candida parapsilosis 8521 Activities
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Candida albicans 78123 Activities
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Bacillus subtilis 32866 Activities
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Enterococcus faecalis 29875 Activities
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Staphylococcus aureus 210822 Activities
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Acinetobacter baumannii 41033 Activities
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Klebsiella pneumoniae 43867 Activities
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Proteus mirabilis 3894 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Epidermophyton floccosum 561 Activities
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Nannizzia gypsea 2039 Activities
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Molecule Features
| 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 |
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: 402.80 | Molecular Weight (Monoisotopic): 402.0958 | AlogP: 3.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.93 | CX Basic pKa: 5.47 | CX LogP: 3.33 | CX LogD: 3.32 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -0.90 |
References
| 1. Aytemir MD, Ozcelik B. (2011) Synthesis and biological activities of new Mannich bases of chlorokojic acid derivatives, 20 (4): [10.1007/s00044-010-9338-x] |
| 2. Aytemir MD, Ozçelik B, Karakaya G.. (2013) Evaluation of bioactivities of chlorokojic acid derivatives against dermatophytes couplet with cytotoxicity., 23 (12): [PMID:23664872] [10.1016/j.bmcl.2013.03.098] |
Source
Source(1):