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ID: ALA3143591
Max Phase: Preclinical
Molecular Formula: C11H16N5O7P
Molecular Weight: 361.25
Molecule Type: Small molecule
Associated Items:
ID: ALA3143591
Max Phase: Preclinical
Molecular Formula: C11H16N5O7P
Molecular Weight: 361.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O
Standard InChI: InChI=1S/C11H16N5O7P/c1-21-8-5(2-22-24(18,19)20)23-11(7(8)17)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
Standard InChI Key: RUDAEXXULRVEOW-IOSLPCCCSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 361.25 | Molecular Weight (Monoisotopic): 361.0787 | AlogP: -1.21 | #Rotatable Bonds: 5 |
Polar Surface Area: 175.07 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
#RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 1.22 | CX Basic pKa: 4.88 | CX LogP: -4.10 | CX LogD: -5.10 |
Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.47 | Np Likeness Score: 1.30 |
1. Hai TT, Picker D, Abo M, Hampton A.. (1982) Species- or isozyme-specific enzyme inhibitors. 7. Selective effects in inhibitions of rat adenylate kinase isozymes by adenosine 5'-phosphate derivatives., 25 (7): [PMID:6286970] [10.1021/jm00349a008] |
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