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ID: ALA2392534
Max Phase: Preclinical
Molecular Formula: C18H21ClN2O3
Molecular Weight: 348.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(CCl)oc(CN2CCN(Cc3ccccc3)CC2)c1O
Standard InChI: InChI=1S/C18H21ClN2O3/c19-11-15-10-16(22)18(23)17(24-15)13-21-8-6-20(7-9-21)12-14-4-2-1-3-5-14/h1-5,10,23H,6-9,11-13H2
Standard InChI Key: PEUBMCZLKYWXLW-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: 2.40 | #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: 8.97 | CX Basic pKa: 6.85 | CX LogP: 2.29 | CX LogD: 2.17 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -0.33 |
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):