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ID: ALA3604359
Max Phase: Preclinical
Molecular Formula: C13H18N4O2S
Molecular Weight: 294.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSC[C@@H]1CN(Cc2c[nH]c3c(O)ncnc23)C[C@H]1O
Standard InChI: InChI=1S/C13H18N4O2S/c1-20-6-9-4-17(5-10(9)18)3-8-2-14-12-11(8)15-7-16-13(12)19/h2,7,9-10,14,18H,3-6H2,1H3,(H,15,16,19)/t9-,10+/m0/s1
Standard InChI Key: DBPWKRQKYPFTJB-VHSXEESVSA-N
Associated Targets(Human)
Purine nucleoside phosphorylase 774 Activities
Associated Targets(non-human)
Purine nucleoside phosphorylase 81 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: 294.38 | Molecular Weight (Monoisotopic): 294.1150 | AlogP: 0.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.91 | CX Basic pKa: 8.27 | CX LogP: 0.97 | CX LogD: 0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -0.50 |
References
| 1. Evans GB, Cameron SA, Luxenburger A, Guan R, Suarez J, Thomas K, Schramm VL, Tyler PC.. (2015) Tight binding enantiomers of pre-clinical drug candidates., 23 (17): [PMID:26260335] [10.1016/j.bmc.2015.07.059] |
Source
Source(1):