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ID: ALA2006707
Max Phase: Preclinical
Molecular Formula: C25H25N3O4
Molecular Weight: 431.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(CNC(=O)C2(C)Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1
Standard InChI: InChI=1S/C25H25N3O4/c1-25(24(29)27-14-16-4-7-18(8-5-16)28(2)3)13-20-19(10-11-26-23(20)32-25)17-6-9-21-22(12-17)31-15-30-21/h4-12H,13-15H2,1-3H3,(H,27,29)
Standard InChI Key: NYGDBNRGCITMCH-UHFFFAOYSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 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: 431.49 | Molecular Weight (Monoisotopic): 431.1845 | AlogP: 3.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.27 | CX Basic pKa: 4.86 | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.67 | Np Likeness Score: -0.46 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):