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ID: ALA1410678
Max Phase: Preclinical
Molecular Formula: C28H28N4O3
Molecular Weight: 468.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2c3c(ncn(CCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)cc1
Standard InChI: InChI=1S/C28H28N4O3/c1-33-21-9-6-20(7-10-21)24-25-22-5-3-2-4-19(22)8-11-23(25)35-28-26(24)27(29)32(18-30-28)13-12-31-14-16-34-17-15-31/h2-11,18,24,29H,12-17H2,1H3
Standard InChI Key: MEZAVJNOAZTJPC-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Survival motor neuron protein 34246 Activities
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Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Arachidonate 15-lipoxygenase, type II 7244 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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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 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)
Vero 26788 Activities
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Inositol monophosphatase 1 16203 Activities
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CAAX prenyl protease 2 349 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: 468.56 | Molecular Weight (Monoisotopic): 468.2161 | AlogP: 4.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.08 | CX LogP: 3.82 | CX LogD: 3.06 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.42 | Np Likeness Score: -0.93 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):