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ID: ALA2139545
Max Phase: Preclinical
Molecular Formula: C30H45N3O6S
Molecular Weight: 575.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O1
Standard InChI: InChI=1S/C30H45N3O6S/c1-22-19-33(23(2)21-34)30(35)27-18-25(31(4)5)15-16-28(27)39-24(3)12-10-11-17-38-29(22)20-32(6)40(36,37)26-13-8-7-9-14-26/h7-9,13-16,18,22-24,29,34H,10-12,17,19-21H2,1-6H3/t22-,23+,24+,29-/m0/s1
Standard InChI Key: GPFIDTWNGXWRJK-SEAFADMZSA-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: 575.77 | Molecular Weight (Monoisotopic): 575.3029 | AlogP: 3.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.62 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.40 | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.54 | Np Likeness Score: -0.53 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):