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ID: ALA1455109
Max Phase: Preclinical
Molecular Formula: C10H9ClN2O3
Molecular Weight: 240.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)Oc1noc2cc(Cl)ccc12
Standard InChI: InChI=1S/C10H9ClN2O3/c1-13(2)10(14)15-9-7-4-3-6(11)5-8(7)16-12-9/h3-5H,1-2H3
Standard InChI Key: IAGSCLYNFVGIIM-UHFFFAOYSA-N
Associated Targets(Human)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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Pla2g7 Platelet-activating factor acetylhydrolase (22 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: 240.65 | Molecular Weight (Monoisotopic): 240.0302 | AlogP: 2.54 | #Rotatable Bonds: 1 |
| Polar Surface Area: 55.57 | 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: | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: -1.28 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):