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ID: ALA433819
Max Phase: Preclinical
Molecular Formula: C10H14N5O5P
Molecular Weight: 315.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(COCP(=O)(O)O)Cn1cnc2c(O)nc(N)nc21
Standard InChI: InChI=1S/C10H14N5O5P/c1-6(3-20-5-21(17,18)19)2-15-4-12-7-8(15)13-10(11)14-9(7)16/h4H,1-3,5H2,(H2,17,18,19)(H3,11,13,14,16)
Standard InChI Key: VQJJVNOCSGKMME-UHFFFAOYSA-N
Associated Targets(Human)
MT4 17854 Activities
C8166 1658 Activities
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MRC5 9203 Activities
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Guanylate kinase 10 Activities
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Associated Targets(non-human)
Vero 26788 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: 315.23 | Molecular Weight (Monoisotopic): 315.0733 | AlogP: -0.18 | #Rotatable Bonds: 6 |
| Polar Surface Area: 156.61 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.35 | CX Basic pKa: 0.93 | CX LogP: -1.27 | CX LogD: -3.17 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.42 | Np Likeness Score: -0.33 |
References
| 1. Casara PJ, Altenburger J, Taylor DL, Stanley Tyms A, Kenny M, Nave J. (1995) Synthesis and antiviral activity of rigid acyclonucleotide analogs, 5 (12): [10.1016/0960-894X(95)00208-B] |
Source
Source(1):