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ID: ALA1403485
Max Phase: Preclinical
Molecular Formula: C17H15ClN2O3
Molecular Weight: 330.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1Cc2ccccc2N1C(=O)COC(=O)c1cccnc1Cl
Standard InChI: InChI=1S/C17H15ClN2O3/c1-11-9-12-5-2-3-7-14(12)20(11)15(21)10-23-17(22)13-6-4-8-19-16(13)18/h2-8,11H,9-10H2,1H3
Standard InChI Key: WHXYUIRFSBKECB-UHFFFAOYSA-N
Associated Targets(Human)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
FTL Ferritin light chain (43324 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 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: 330.77 | Molecular Weight (Monoisotopic): 330.0771 | AlogP: 2.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.66 | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: -1.51 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):