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ID: ALA3142384
Max Phase: Preclinical
Molecular Formula: C19H27BrN3O7PS2
Molecular Weight: 584.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC(CC2SCCCS2)OP1(=O)OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O
Standard InChI: InChI=1S/C19H27BrN3O7PS2/c1-22-10-13(7-17-32-5-2-6-33-17)30-31(22,27)28-11-15-14(24)8-16(29-15)23-9-12(3-4-20)18(25)21-19(23)26/h3-4,9,13-17,24H,2,5-8,10-11H2,1H3,(H,21,25,26)/b4-3+/t13?,14-,15+,16+,31?/m0/s1
Standard InChI Key: RYYURYAVRLGORX-IQSQABHESA-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: 584.45 | Molecular Weight (Monoisotopic): 583.0211 | AlogP: 2.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 123.09 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.74 | CX Basic pKa: | CX LogP: 1.30 | CX LogD: 1.30 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.46 | 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):