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ID: ALA2144082
Max Phase: Preclinical
Molecular Formula: C27H28N4O6
Molecular Weight: 504.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(Cc2ccccc2)c1)Nc1ccc2[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nc2c1
Standard InChI: InChI=1S/C27H28N4O6/c32-14-21-22(33)23(34)24(35)25(37-21)26-30-19-10-9-18(13-20(19)31-26)29-27(36)28-17-8-4-7-16(12-17)11-15-5-2-1-3-6-15/h1-10,12-13,21-25,32-35H,11,14H2,(H,30,31)(H2,28,29,36)/t21-,22-,23+,24-,25-/m1/s1
Standard InChI Key: GCYUVHWWWFIENQ-NHTNDUFYSA-N
Associated Targets(Human)
TAR DNA-binding protein 43 40113 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
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: 504.54 | Molecular Weight (Monoisotopic): 504.2009 | AlogP: 2.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 159.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.84 | CX Basic pKa: 4.56 | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.21 | Np Likeness Score: -0.22 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):