ID: ALA604398
Chembl Id: CHEMBL604398
PubChem CID: 46873941
Max Phase: Preclinical
Molecular Formula: C11H18N5O13P3
Molecular Weight: 521.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C11H18N5O13P3/c1-4(27-31(22,23)29-32(24,25)28-30(19,20)21)8-6(17)7(18)11(26-8)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-18H,1H3,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t4-,6+,7-,8-,11?/m1/s1
Standard InChI Key: DCRRZRVLEHSTSZ-OWBHPXMMSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 521.21 | Molecular Weight (Monoisotopic): 521.0114 | AlogP: -1.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 279.13 | Molecular Species: ACID | HBA: 14 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.89 | CX Basic pKa: 4.92 | CX LogP: -4.94 | CX LogD: -10.05 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.20 | Np Likeness Score: 1.08 |
| 1. Kappler F, Hai TT, Abo M, Hampton A.. (1982) Species- or isozyme-specific enzyme inhibitors. 8. Synthesis of disubstituted two-substrate condensation products as inhibitors of rat adenylate kinases., 25 (10): [PMID:6292418] [10.1021/jm00352a016] |
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