ID: ALA473587
Chembl Id: CHEMBL473587
PubChem CID: 25027092
Max Phase: Preclinical
Molecular Formula: C11H16FN2O9P
Molecular Weight: 370.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H16FN2O9P/c1-2-4-6(12)9(17)13-11(18)14(4)10-8(16)7(15)5(23-10)3-22-24(19,20)21/h5,7-8,10,15-16H,2-3H2,1H3,(H,13,17,18)(H2,19,20,21)/t5-,7-,8-,10-/m1/s1
Standard InChI Key: JBBLQWFDKGRNST-VPCXQMTMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 370.23 | Molecular Weight (Monoisotopic): 370.0577 | AlogP: -2.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 171.31 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.23 | CX Basic pKa: ┄ | CX LogP: -1.61 | CX LogD: -5.19 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.37 | Np Likeness Score: 0.55 |
| 1. Bello AM, Konforte D, Poduch E, Furlonger C, Wei L, Liu Y, Lewis M, Pai EF, Paige CJ, Kotra LP.. (2009) Structure-activity relationships of orotidine-5'-monophosphate decarboxylase inhibitors as anticancer agents., 52 (6): [PMID:19260677] [10.1021/jm801224t] |
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