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ID: ALA4457251
Max Phase: Preclinical
Molecular Formula: C13H20ClNO2
Molecular Weight: 221.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(C)C)cc1OC(=O)[C@@H](C)N.Cl
Standard InChI: InChI=1S/C13H19NO2.ClH/c1-8(2)11-6-5-9(3)12(7-11)16-13(15)10(4)14;/h5-8,10H,14H2,1-4H3;1H/t10-;/m1./s1
Standard InChI Key: MZTNFPLEMKISQN-HNCPQSOCSA-N
Associated Targets(Human)
Blood 2950 Activities
HaCaT 4069 Activities
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Associated Targets(non-human)
Streptococcus pyogenes 16140 Activities
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Candida dubliniensis 570 Activities
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Nakaseomyces glabratus 9108 Activities
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Candida parapsilosis 8521 Activities
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Candida tropicalis 8381 Activities
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Candida albicans 78123 Activities
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Acinetobacter baumannii 41033 Activities
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Pseudomonas aeruginosa 123386 Activities
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Klebsiella pneumoniae 43867 Activities
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Escherichia coli 133304 Activities
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Streptococcus agalactiae 1777 Activities
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Streptococcus pneumoniae 31063 Activities
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Enterococcus faecalis 29875 Activities
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Staphylococcus epidermidis 22802 Activities
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Staphylococcus aureus 210822 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 221.30 | Molecular Weight (Monoisotopic): 221.1416 | AlogP: 2.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.32 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.18 | CX LogP: 2.98 | CX LogD: 2.78 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.63 | Np Likeness Score: -0.41 |
References
| 1. Marinelli L, Fornasari E, Eusepi P, Ciulla M, Genovese S, Epifano F, Fiorito S, Turkez H, Örtücü S, Mingoia M, Simoni S, Pugnaloni A, Di Stefano A, Cacciatore I.. (2019) Carvacrol prodrugs as novel antimicrobial agents., 178 [PMID:31207463] [10.1016/j.ejmech.2019.05.093] |
Source
Source(1):