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ID: ALA3208316
Max Phase: Preclinical
Molecular Formula: C26H30N4O5S
Molecular Weight: 510.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCc1cc(/C=N\NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)o2)cc(OC)c1O
Standard InChI: InChI=1S/C26H30N4O5S/c1-5-7-20-13-19(14-22(34-4)25(20)32)15-27-28-23(31)16-36-26-30-29-24(35-26)9-6-8-18-10-11-21(33-3)17(2)12-18/h5,10-15,32H,1,6-9,16H2,2-4H3,(H,28,31)/b27-15-
Standard InChI Key: SGUUPJJXEFJZCN-DICXZTSXSA-N
Associated Targets(Human)
Regulator of G-protein signaling 12 93 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Survival motor neuron protein 34246 Activities
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Neuropeptide S receptor 15785 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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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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Geminin 128009 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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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 510.62 | Molecular Weight (Monoisotopic): 510.1937 | AlogP: 4.25 | #Rotatable Bonds: 13 |
| Polar Surface Area: 119.07 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.41 | CX Basic pKa: 1.16 | CX LogP: 4.61 | CX LogD: 4.60 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.15 | Np Likeness Score: -1.25 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):