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ID: ALA2005460
Max Phase: Preclinical
Molecular Formula: C27H30N4O4
Molecular Weight: 474.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cnc3c(NC(C)=O)cc(-c4ccccc4CN(C)C)cn23)cc(OC)c1OC
Standard InChI: InChI=1S/C27H30N4O4/c1-17(32)29-22-11-20(21-10-8-7-9-18(21)15-30(2)3)16-31-23(14-28-27(22)31)19-12-24(33-4)26(35-6)25(13-19)34-5/h7-14,16H,15H2,1-6H3,(H,29,32)
Standard InChI Key: ZRLLFWMBWJBNCP-UHFFFAOYSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
DNA dC->dU-editing enzyme APOBEC-3G 12481 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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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: 474.56 | Molecular Weight (Monoisotopic): 474.2267 | AlogP: 4.71 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.33 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.54 | CX Basic pKa: 9.31 | CX LogP: 2.68 | CX LogD: 0.77 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -0.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):