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ID: ALA1162428
Max Phase: Preclinical
Molecular Formula: C18H20ClNO4
Molecular Weight: 349.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1CC=C(Cl)CC1C(=O)NCC1OCCc2ccccc21
Standard InChI: InChI=1S/C18H20ClNO4/c19-12-5-6-14(18(22)23)15(9-12)17(21)20-10-16-13-4-2-1-3-11(13)7-8-24-16/h1-5,14-16H,6-10H2,(H,20,21)(H,22,23)
Standard InChI Key: ZIPVWQKDALFCRB-UHFFFAOYSA-N
Associated Targets(Human)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TAAR1 Tclin Trace amine-associated receptor 1 (1397 Activities)
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Associated Targets(non-human)
Trans-sialidase (51 Activities)
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Plasmodium falciparum (966862 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: 349.81 | Molecular Weight (Monoisotopic): 349.1081 | AlogP: 2.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.17 | CX Basic pKa: | CX LogP: 2.03 | CX LogD: -1.03 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.88 | Np Likeness Score: -0.38 |
References
| 1. Neres J, Brewer ML, Ratier L, Botti H, Buschiazzo A, Edwards PN, Mortenson PN, Charlton MH, Alzari PM, Frasch AC, Bryce RA, Douglas KT.. (2009) Discovery of novel inhibitors of Trypanosoma cruzi trans-sialidase from in silico screening., 19 (3): [PMID:19144516] [10.1016/j.bmcl.2008.12.065] |
| 2. PubChem BioAssay data set, |
Source
Source(2):