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ID: ALA80550
Max Phase: Preclinical
Molecular Formula: C16H27N6O6PS2
Molecular Weight: 494.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC(CC2SCCCS2)OP1(=O)ONC1NC(=O)c2ncn(COCCO)c2N1
Standard InChI: InChI=1S/C16H27N6O6PS2/c1-21-8-11(7-12-30-5-2-6-31-12)27-29(21,25)28-20-16-18-14-13(15(24)19-16)17-9-22(14)10-26-4-3-23/h9,11-12,16,18,20,23H,2-8,10H2,1H3,(H,19,24)
Standard InChI Key: WUAZDAHYLNZCPU-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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Mus musculus 284745 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: 494.54 | Molecular Weight (Monoisotopic): 494.1171 | AlogP: 0.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 139.21 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.55 | CX LogP: 0.48 | CX LogD: 0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.22 | Np Likeness Score: -0.14 |
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):