Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA566898
Max Phase: Preclinical
Molecular Formula: C19H22N7O6P
Molecular Weight: 475.40
Molecule Type: Small molecule
Associated Items:
ID: ALA566898
Max Phase: Preclinical
Molecular Formula: C19H22N7O6P
Molecular Weight: 475.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)NCc3c[nH]c4ccccc34)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C19H22N7O6P/c1-11-9-26(19(28)23-18(11)27)17-6-15(24-25-20)16(32-17)10-31-33(29,30)22-8-12-7-21-14-5-3-2-4-13(12)14/h2-5,7,9,15-17,21H,6,8,10H2,1H3,(H2,22,29,30)(H,23,27,28)/t15-,16+,17+/m0/s1
Standard InChI Key: LHSFRNDQOZDXJU-GVDBMIGSSA-N
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: 475.40 | Molecular Weight (Monoisotopic): 475.1369 | AlogP: 2.20 | #Rotatable Bonds: 8 |
Polar Surface Area: 187.20 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
#RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 2.56 | CX Basic pKa: | CX LogP: 1.05 | CX LogD: -1.44 |
Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.17 | Np Likeness Score: 0.47 |
1. Cheng J, Zhou X, Chou TF, Ghosh B, Liu B, Wagner CR.. (2009) Identification of the amino acid-AZT-phosphoramidase by affinity T7 phage display selection., 19 (22): [PMID:19825512] [10.1016/j.bmcl.2009.09.067] |
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