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ID: ALA2392533
Max Phase: Preclinical
Molecular Formula: C17H25ClN2O3
Molecular Weight: 340.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(CCl)oc(CN2CCN(C3CCCCC3)CC2)c1O
Standard InChI: InChI=1S/C17H25ClN2O3/c18-11-14-10-15(21)17(22)16(23-14)12-19-6-8-20(9-7-19)13-4-2-1-3-5-13/h10,13,22H,1-9,11-12H2
Standard InChI Key: SQKIDGINJQMSFR-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: 340.85 | Molecular Weight (Monoisotopic): 340.1554 | AlogP: 2.53 | #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: 9.06 | CX Basic pKa: 8.03 | CX LogP: 2.02 | CX LogD: 1.59 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -0.38 |
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):