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ID: ALA4069389
Max Phase: Preclinical
Molecular Formula: C28H32ClN7O8P+
Molecular Weight: 661.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(c(=O)[nH]1)[n+](CCOc1ccc(Cl)cc1)cn2[C@@H]1O[C@H](COP(=O)(O)NCCc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C28H31ClN7O8P/c29-17-5-7-18(8-6-17)42-12-11-35-15-36(25-22(35)26(39)34-28(30)33-25)27-24(38)23(37)21(44-27)14-43-45(40,41)32-10-9-16-13-31-20-4-2-1-3-19(16)20/h1-8,13,15,21,23-24,27,31,37-38H,9-12,14H2,(H4-,30,32,33,34,39,40,41)/p+1/t21-,23-,24-,27-/m1/s1
Standard InChI Key: SOOPOYRKODFSCR-VBHAUSMQSA-O
Associated Targets(Human)
Histidine triad nucleotide-binding protein 1 104 Activities
Z-138 387 Activities
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Granta-519 47 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Plasma 10718 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: 661.03 | Molecular Weight (Monoisotopic): 660.1733 | AlogP: 1.38 | #Rotatable Bonds: 12 |
| Polar Surface Area: 213.85 | Molecular Species: ACID | HBA: 10 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.56 | CX Basic pKa: 0.22 | CX LogP: -2.84 | CX LogD: -4.03 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.07 | Np Likeness Score: 0.34 |
References
| 1. Okon A, Han J, Dawadi S, Demosthenous C, Aldrich CC, Gupta M, Wagner CR.. (2017) Anchimerically Activated ProTides as Inhibitors of Cap-Dependent Translation and Inducers of Chemosensitization in Mantle Cell Lymphoma., 60 (19): [PMID:28858511] [10.1021/acs.jmedchem.7b00916] |
Source
Source(1):