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ID: ALA1508267
Max Phase: Preclinical
Molecular Formula: C17H19F2N5
Molecular Weight: 331.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1ccnc1CN(C)Cc1c[nH]nc1-c1ccc(F)cc1F
Standard InChI: InChI=1S/C17H19F2N5/c1-3-24-7-6-20-16(24)11-23(2)10-12-9-21-22-17(12)14-5-4-13(18)8-15(14)19/h4-9H,3,10-11H2,1-2H3,(H,21,22)
Standard InChI Key: RPOAJMIQGUOEPW-UHFFFAOYSA-N
Associated Targets(Human)
Survival motor neuron protein 34246 Activities
Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Nuclear receptor coactivator 3 240 Activities
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Nuclear receptor coactivator 1 241 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Alpha trans-inducing protein (VP16) 945 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: 331.37 | Molecular Weight (Monoisotopic): 331.1609 | AlogP: 3.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.26 | CX LogP: 2.80 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -2.29 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):