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ID: ALA45769
Max Phase: Preclinical
Molecular Formula: C10H10FN5O3
Molecular Weight: 267.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O/C(=C\F)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H10FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h1-3,6-7,10,17-18H,(H2,12,13,14)/b4-1-/t6-,7-,10-/m1/s1
Standard InChI Key: NAWIFPQLACUTSO-QCUWZOMOSA-N
Associated Targets(Human)
Adenosylhomocysteinase 906 Activities
Associated Targets(non-human)
Adenosylhomocysteinase 45 Activities
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Adenosylhomocysteinase 70 Activities
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Moloney murine leukemia virus 54 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: 267.22 | Molecular Weight (Monoisotopic): 267.0768 | AlogP: -0.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 119.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.30 | CX Basic pKa: 3.94 | CX LogP: -1.38 | CX LogD: -1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.63 | Np Likeness Score: 0.69 |
References
| 1. Liu S, Wolfe MS, Yuan C, Ali SM, Borchardt RT. (1992) Synthesis and evaluation of 4-5-dehydro-5-fluoroaristeromycins as S-adenosyl-L-homocysteine (AdoHcy) hydrolase inhibitors, 2 (12): [10.1016/S0960-894X(00)80467-9] |
| 2. Liu S, Yuan CS, Borchardt RT.. (1996) Aristeromycin-5'-carboxaldehyde: a potent inhibitor of S-adenosyl-L-homocysteine hydrolase., 39 (12): [PMID:8691429] [10.1021/jm950916u] |
| 3. Jarvi ET, McCarthy JR, Mehdi S, Matthews DP, Edwards ML, Prakash NJ, Bowlin TL, Sunkara PS, Bey P.. (1991) 4',5'-unsaturated 5'-halogenated nucleosides. Mechanism-based and competitive inhibitors of S-adenosyl-L-homocysteine hydrolase., 34 (2): [PMID:1995889] [10.1021/jm00106a028] |
Source
Source(1):