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ID: ALA1868444
Max Phase: Preclinical
Molecular Formula: C26H30N2O3
Molecular Weight: 418.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1CC(=O)N2[C@H]3c4cc(C)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]2(C)C1=O
Standard InChI: InChI=1S/C26H30N2O3/c1-4-5-13-27-15-22(29)28-24-19-14-17(2)11-12-21(19)31-16-20(24)23(26(28,3)25(27)30)18-9-7-6-8-10-18/h6-12,14,20,23-24H,4-5,13,15-16H2,1-3H3/t20-,23+,24+,26-/m1/s1
Standard InChI Key: ZPFZTBFLLLILIW-IQMDFIRISA-N
Associated Targets(Human)
Mothers against decapentaplegic homolog 3 68039 Activities
Geminin 128009 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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Associated Targets(non-human)
mRNA interferase MazF 968 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: 418.54 | Molecular Weight (Monoisotopic): 418.2256 | AlogP: 4.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.75 | Np Likeness Score: 0.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):