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ID: ALA1873191
Max Phase: Preclinical
Molecular Formula: C26H28N2O5
Molecular Weight: 448.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C
Standard InChI: InChI=1S/C26H28N2O5/c1-4-32-24(30)22-19-15-33-20-8-6-5-7-18(20)23(19)28-21(29)14-27(25(31)26(22,28)3)13-17-11-9-16(2)10-12-17/h5-12,19,22-23H,4,13-15H2,1-3H3/t19-,22-,23+,26-/m1/s1
Standard InChI Key: MAJBLWWTLCZSQT-BLZYYQICSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Associated Targets(non-human)
mRNA interferase MazF 968 Activities
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Aberrant vpr protein 14595 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: 448.52 | Molecular Weight (Monoisotopic): 448.1998 | AlogP: 2.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.67 | Np Likeness Score: -0.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):