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ID: ALA1715088
Max Phase: Preclinical
Molecular Formula: C24H27N5O4
Molecular Weight: 449.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NCCCn2cnc3c(OCc4ccccc4)ncnc32)cc(OC)c1OC
Standard InChI: InChI=1S/C24H27N5O4/c1-30-19-12-18(13-20(31-2)22(19)32-3)25-10-7-11-29-16-28-21-23(29)26-15-27-24(21)33-14-17-8-5-4-6-9-17/h4-6,8-9,12-13,15-16,25H,7,10-11,14H2,1-3H3
Standard InChI Key: VFOOATMHNYCTBB-UHFFFAOYSA-N
Associated Targets(Human)
Glucose-6-phosphate 1-dehydrogenase 778 Activities
Ataxin-2 54410 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)
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 1761 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 449.51 | Molecular Weight (Monoisotopic): 449.2063 | AlogP: 3.93 | #Rotatable Bonds: 11 |
| Polar Surface Area: 92.55 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.31 | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: -0.93 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):