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ID: ALA3211781
Max Phase: Preclinical
Molecular Formula: C23H24FN3O3
Molecular Weight: 409.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCn1c(=O)c(C(=O)N/N=C/c2cccc(F)c2)c(O)c2ccccc21
Standard InChI: InChI=1S/C23H24FN3O3/c1-2-3-4-7-13-27-19-12-6-5-11-18(19)21(28)20(23(27)30)22(29)26-25-15-16-9-8-10-17(24)14-16/h5-6,8-12,14-15,28H,2-4,7,13H2,1H3,(H,26,29)/b25-15+
Standard InChI Key: PJCCQFZUMKFQBK-MFKUBSTISA-N
Associated Targets(Human)
Survival motor neuron protein 34246 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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X-box-binding protein 1 1001 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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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Streptokinase A 5805 Activities
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DNA damage-inducible transcript 3 protein 953 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: 409.46 | Molecular Weight (Monoisotopic): 409.1802 | AlogP: 4.19 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.69 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.20 | CX Basic pKa: 1.26 | CX LogP: 3.98 | CX LogD: 1.87 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -1.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):