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ID: ALA2392525
Max Phase: Preclinical
Molecular Formula: C19H23ClN2O3
Molecular Weight: 362.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(N2CCN(Cc3oc(CCl)cc(=O)c3O)CC2)c1C
Standard InChI: InChI=1S/C19H23ClN2O3/c1-13-4-3-5-16(14(13)2)22-8-6-21(7-9-22)12-18-19(24)17(23)10-15(11-20)25-18/h3-5,10,24H,6-9,11-12H2,1-2H3
Standard InChI Key: DFICXGRKXBBKTA-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: 362.86 | Molecular Weight (Monoisotopic): 362.1397 | AlogP: 3.02 | #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: 8.97 | CX Basic pKa: 5.58 | CX LogP: 3.48 | CX LogD: 3.46 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: -0.75 |
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):