ID: ALA1161750
Chembl Id: CHEMBL1161750
PubChem CID: 11274780
Max Phase: Preclinical
Molecular Formula: C20H21N5O10P2
Molecular Weight: 553.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Nc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C20H21N5O10P2/c26-16-14(8-33-37(31,32)35-36(28,29)30)34-20(17(16)27)25-10-23-15-18(21-9-22-19(15)25)24-13-7-3-5-11-4-1-2-6-12(11)13/h1-7,9-10,14,16-17,20,26-27H,8H2,(H,31,32)(H,21,22,24)(H2,28,29,30)/t14-,16-,17-,20-/m1/s1
Standard InChI Key: JFUIJOBAAYILIU-WVSUBDOOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 553.36 | Molecular Weight (Monoisotopic): 553.0764 | AlogP: 1.57 | #Rotatable Bonds: 8 |
| Polar Surface Area: 218.61 | Molecular Species: ACID | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.75 | CX Basic pKa: 3.36 | CX LogP: -0.33 | CX LogD: -4.41 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.17 | Np Likeness Score: 0.55 |
| 1. Lee AM, Ross CT, Zeng BB, Singleton SF.. (2005) A molecular target for suppression of the evolution of antibiotic resistance: inhibition of the Escherichia coli RecA protein by N(6)-(1-naphthyl)-ADP., 48 (17): [PMID:16107138] [10.1021/jm050113z] |
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