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ID: ALA421327
Max Phase: Preclinical
Molecular Formula: C11H17N6O5P
Molecular Weight: 344.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCOP1(=O)OCCOCn1cnc2c(O)nc(N)nc21
Standard InChI: InChI=1S/C11H17N6O5P/c1-16-2-3-21-23(16,19)22-5-4-20-7-17-6-13-8-9(17)14-11(12)15-10(8)18/h6H,2-5,7H2,1H3,(H3,12,14,15,18)
Standard InChI Key: WFZPCAZAPRMLKU-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: 344.27 | Molecular Weight (Monoisotopic): 344.0998 | AlogP: 0.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 137.85 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 1.01 | CX LogP: -0.60 | CX LogD: -0.60 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -0.51 |
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):