| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2143043
Max Phase: Preclinical
Molecular Formula: C32H48N4O6
Molecular Weight: 584.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(N(C)C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
Standard InChI: InChI=1S/C32H48N4O6/c1-22-19-36(23(2)21-37)31(38)28-18-26(34(4)5)13-16-29(28)42-24(3)10-8-9-17-41-30(22)20-35(6)32(39)33-25-11-14-27(40-7)15-12-25/h11-16,18,22-24,30,37H,8-10,17,19-21H2,1-7H3,(H,33,39)/t22-,23+,24+,30+/m0/s1
Standard InChI Key: IYJPIDGCXVWPNR-QXFFIUSXSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Associated Targets(non-human)
Putative uncharacterized protein 6616 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: 584.76 | Molecular Weight (Monoisotopic): 584.3574 | AlogP: 4.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.40 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.49 | Np Likeness Score: -0.52 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):