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ID: ALA1735740
Max Phase: Preclinical
Molecular Formula: C24H28N4O6
Molecular Weight: 468.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NCCCn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc(OC)c1OC
Standard InChI: InChI=1S/C24H28N4O6/c1-31-19-14-18(15-20(32-2)22(19)33-3)25-11-7-12-28-13-10-21(26-23(28)29)27-24(30)34-16-17-8-5-4-6-9-17/h4-6,8-10,13-15,25H,7,11-12,16H2,1-3H3,(H,26,27,29,30)
Standard InChI Key: MBDOFGFXXCRWDQ-UHFFFAOYSA-N
Associated Targets(Human)
Glucose-6-phosphate 1-dehydrogenase 778 Activities
Chromobox protein homolog 1 92434 Activities
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Associated Targets(non-human)
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 1761 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: 468.51 | Molecular Weight (Monoisotopic): 468.2009 | AlogP: 3.52 | #Rotatable Bonds: 11 |
| Polar Surface Area: 112.94 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: 5.11 | CX LogP: 2.12 | CX LogD: 2.12 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -0.98 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):