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ID: ALA3195145
Max Phase: Preclinical
Molecular Formula: C24H24N4O5
Molecular Weight: 448.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(/C=N/NC(=O)c2cccc(N(C)C)c2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
Standard InChI: InChI=1S/C24H24N4O5/c1-14-8-19(13-25-26-22(29)16-6-5-7-20(10-16)27(3)4)15(2)28(14)21-11-17(23(30)31)9-18(12-21)24(32)33/h5-13H,1-4H3,(H,26,29)(H,30,31)(H,32,33)/b25-13+
Standard InChI Key: IGIJYSJRSGLAGQ-DHRITJCHSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Probable DNA dC->dU-editing enzyme APOBEC-3A 890 Activities
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Eyes absent homolog 2 5884 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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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 1031 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Histone-lysine N-methyltransferase NSD2 803 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Bifunctional protein glmU 125 Activities
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Zinc finger protein mex-5 1676 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 448.48 | Molecular Weight (Monoisotopic): 448.1747 | AlogP: 3.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 124.23 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.23 | CX Basic pKa: 3.76 | CX LogP: 2.87 | CX LogD: -2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -1.73 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):