ID: ALA1765126
Chembl Id: CHEMBL1765126
PubChem CID: 118705578
Max Phase: Preclinical
Molecular Formula: C9H18N7O8P
Molecular Weight: 349.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N.N.[N-]=[N+]=Nc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C9H12N5O8P.2H3N/c10-13-12-4-1-5(15)11-9(18)14(4)8-7(17)6(16)3(22-8)2-23(19,20)21;;/h1,3,6-8,16-17H,2H2,(H,11,15,18)(H2,19,20,21);2*1H3/t3-,6-,7-,8-;;/m1../s1
Standard InChI Key: UUQPUVGQSCQQBK-RTBWCVLCSA-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: 349.20 | Molecular Weight (Monoisotopic): 349.0423 | AlogP: -1.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 210.84 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -10.84 | CX Basic pKa: ┄ | CX LogP: -2.67 | CX LogD: -5.13 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.18 | Np Likeness Score: 0.54 |
| 1. Lewis M, Meza-Avina ME, Wei L, Crandall IE, Bello AM, Poduch E, Liu Y, Paige CJ, Kain KC, Pai EF, Kotra LP.. (2011) Novel interactions of fluorinated nucleotide derivatives targeting orotidine 5'-monophosphate decarboxylase., 54 (8): [PMID:21417464] [10.1021/jm101642g] |
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