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ID: ALA1325639
Max Phase: Preclinical
Molecular Formula: C21H24FN7
Molecular Weight: 393.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(Nc2nc(N)nc(CN3CCN(c4ccc(F)cc4)CC3)n2)c1
Standard InChI: InChI=1S/C21H24FN7/c1-15-3-2-4-17(13-15)24-21-26-19(25-20(23)27-21)14-28-9-11-29(12-10-28)18-7-5-16(22)6-8-18/h2-8,13H,9-12,14H2,1H3,(H3,23,24,25,26,27)
Standard InChI Key: QODORGMQBDYQAY-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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DNA polymerase beta 23632 Activities
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Beta-glucocerebrosidase 14647 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Equilibrative nucleoside transporter 1 1711 Activities
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Equilibrative nucleoside transporter 2 12 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Ferritin light chain 43324 Activities
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Streptokinase A 5805 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
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Properties
| Molecular Weight: 393.47 | Molecular Weight (Monoisotopic): 393.2077 | AlogP: 2.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.81 | CX Basic pKa: 5.71 | CX LogP: 4.44 | CX LogD: 4.43 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -2.25 |
References
| 1. PubChem BioAssay data set, |
| 2. Shahari MSB, Dolzhenko AV.. (2022) A closer look at N2,6-substituted 1,3,5-triazine-2,4-diamines: Advances in synthesis and biological activities., 241 [PMID:35981459] [10.1016/j.ejmech.2022.114645] |
Source
Source(2):