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ID: ALA80477
Max Phase: Preclinical
Molecular Formula: C12H18N3O5PS2
Molecular Weight: 379.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC(CC2SCCCS2)OP1(=O)Oc1cnc(O)nc1O
Standard InChI: InChI=1S/C12H18N3O5PS2/c1-15-7-8(5-10-22-3-2-4-23-10)19-21(15,18)20-9-6-13-12(17)14-11(9)16/h6,8,10H,2-5,7H2,1H3,(H2,13,14,16,17)
Standard InChI Key: HKSOOROQSDOSGM-UHFFFAOYSA-N
Associated Targets(Human)
Raji 5516 Activities
MOLT-4F 93 Activities
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Associated Targets(non-human)
FM3A 1296 Activities
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L1210 27553 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: 379.40 | Molecular Weight (Monoisotopic): 379.0425 | AlogP: 2.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.01 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.60 | CX Basic pKa: | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -0.06 |
References
| 1. Kumar A, Coe PL, Jones AS, Walker RT, Balzarini J, De Clercq E.. (1990) Synthesis and biological evaluation of some cyclic phosphoramidate nucleoside derivatives., 33 (9): [PMID:2391680] [10.1021/jm00171a009] |
Source
Source(1):