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ID: ALA2392531
Max Phase: Preclinical
Molecular Formula: C17H18ClN3O5
Molecular Weight: 379.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(CCl)oc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1O
Standard InChI: InChI=1S/C17H18ClN3O5/c18-10-14-9-15(22)17(23)16(26-14)11-19-5-7-20(8-6-19)12-1-3-13(4-2-12)21(24)25/h1-4,9,23H,5-8,10-11H2
Standard InChI Key: WHVMWBIKRGUDSE-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
MRC5 9203 Activities
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Associated Targets(non-human)
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: 379.80 | Molecular Weight (Monoisotopic): 379.0935 | AlogP: 2.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: 5.26 | CX LogP: 2.40 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -0.98 |
References
| 1. 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):