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ID: ALA2006724
Max Phase: Preclinical
Molecular Formula: C20H20N2O4
Molecular Weight: 352.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C(=O)NCC2CC2)Cc2c(-c3ccc4c(c3)OCO4)ccnc2O1
Standard InChI: InChI=1S/C20H20N2O4/c1-20(19(23)22-10-12-2-3-12)9-15-14(6-7-21-18(15)26-20)13-4-5-16-17(8-13)25-11-24-16/h4-8,12H,2-3,9-11H2,1H3,(H,22,23)
Standard InChI Key: DDLQAUMNWQKWMS-UHFFFAOYSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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: 352.39 | Molecular Weight (Monoisotopic): 352.1423 | AlogP: 2.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.70 | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.92 | Np Likeness Score: -0.10 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):