| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2368379
Max Phase: Preclinical
Molecular Formula: C31H31N6NaO15
Molecular Weight: 728.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1)OCc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1.[Na+]
Standard InChI: InChI=1S/C31H32N6O15.Na/c38-10-19-17(39)9-20(50-19)36-13-32-21-26(36)33-30(34-27(21)48-11-14-4-2-1-3-5-14)35-31(45)49-12-15-6-7-18(16(8-15)37(46)47)51-29-24(42)22(40)23(41)25(52-29)28(43)44;/h1-8,13,17,19-20,22-25,29,38-42H,9-12H2,(H,43,44)(H,33,34,35,45);/q;+1/p-1/t17-,19+,20+,22-,23-,24+,25-,29+;/m0./s1
Standard InChI Key: NTNDVDBYGYKTLX-HLBIFANBSA-M
Associated Targets(non-human)
Beta-glucuronidase 93 Activities
Beta-glucuronidase 291 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 728.62 | Molecular Weight (Monoisotopic): 728.1926 | AlogP: -0.03 | #Rotatable Bonds: 12 |
| Polar Surface Area: 300.44 | Molecular Species: ACID | HBA: 18 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.70 | CX Basic pKa: 1.32 | CX LogP: 1.15 | CX LogD: -2.35 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.07 | Np Likeness Score: 0.34 |
References
| 1. Wei G, Loktionova NA, Pegg AE, Moschel RC.. (2005) Beta-glucuronidase-cleavable prodrugs of O6-benzylguanine and O6-benzyl-2'-deoxyguanosine., 48 (1): [PMID:15634019] [10.1021/jm0493865] |
Source
Source(1):