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ID: ALA2392523
Max Phase: Preclinical
Molecular Formula: C18H21ClN2O3
Molecular Weight: 348.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1N1CCN(Cc2oc(CCl)cc(=O)c2O)CC1
Standard InChI: InChI=1S/C18H21ClN2O3/c1-13-4-2-3-5-15(13)21-8-6-20(7-9-21)12-17-18(23)16(22)10-14(11-19)24-17/h2-5,10,23H,6-9,11-12H2,1H3
Standard InChI Key: NARTYFAMLITIGN-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: 348.83 | Molecular Weight (Monoisotopic): 348.1241 | AlogP: 2.71 | #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: 8.96 | CX Basic pKa: 5.56 | CX LogP: 2.97 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: -0.73 |
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):