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ID: ALA3142383
Max Phase: Preclinical
Molecular Formula: C14H19BrN3O7P
Molecular Weight: 452.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCOP1(=O)OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1O
Standard InChI: InChI=1S/C14H19BrN3O7P/c1-17-4-5-23-26(17,22)24-8-11-10(19)6-12(25-11)18-7-9(2-3-15)13(20)16-14(18)21/h2-3,7,10-12,19H,4-6,8H2,1H3,(H,16,20,21)/b3-2+/t10-,11+,12+,26?/m0/s1
Standard InChI Key: AFWGRKKHYTUCCB-COTXRJKUSA-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: 452.20 | Molecular Weight (Monoisotopic): 451.0144 | AlogP: 0.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 123.09 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.74 | CX Basic pKa: | CX LogP: -0.54 | CX LogD: -0.54 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: 0.66 |
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):