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ID: ALA2392537
Max Phase: Preclinical
Molecular Formula: C19H20ClF3N2O3
Molecular Weight: 416.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(CCl)oc(CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1O
Standard InChI: InChI=1S/C19H20ClF3N2O3/c20-10-15-9-16(26)18(27)17(28-15)12-25-6-4-24(5-7-25)11-13-2-1-3-14(8-13)19(21,22)23/h1-3,8-9,27H,4-7,10-12H2
Standard InChI Key: WKLWSOOGSBSTFW-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
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Properties
| Molecular Weight: 416.83 | Molecular Weight (Monoisotopic): 416.1115 | AlogP: 3.42 | #Rotatable Bonds: 5 |
| 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: 5.73 | CX LogP: 3.17 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -0.81 |
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):