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ID: ALA3213679
Max Phase: Preclinical
Molecular Formula: C14H15ClN4O2
Molecular Weight: 306.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=NNC(=O)C1CCC(=O)N/N=C/c1ccc(Cl)cc1
Standard InChI: InChI=1S/C14H15ClN4O2/c1-9-12(14(21)19-17-9)6-7-13(20)18-16-8-10-2-4-11(15)5-3-10/h2-5,8,12H,6-7H2,1H3,(H,18,20)(H,19,21)/b16-8+
Standard InChI Key: STZQWDIRGLFPHN-LZYBPNLTSA-N
Associated Targets(Human)
Mothers against decapentaplegic homolog 3 68039 Activities
Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
M17 leucyl aminopeptidase 931 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
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Mechanisms of Action
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Properties
| Molecular Weight: 306.75 | Molecular Weight (Monoisotopic): 306.0884 | AlogP: 1.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 1.59 | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):