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ID: ALA383923
Max Phase: Preclinical
Molecular Formula: C9H13N2O10P
Molecular Weight: 340.18
Molecule Type: Small molecule
Associated Items:
ID: ALA383923
Max Phase: Preclinical
Molecular Formula: C9H13N2O10P
Molecular Weight: 340.18
Molecule Type: Small molecule
Associated Items:
Synonyms (1): 6-hydroxy-UMP
Synonyms from Alternative Forms(1):
Canonical SMILES: O=c1cc(O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
Standard InChI: InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
Standard InChI Key: UDOBICLZEKUKCV-YXZULKJRSA-N
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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: 340.18 | Molecular Weight (Monoisotopic): 340.0308 | AlogP: -3.03 | #Rotatable Bonds: 4 |
Polar Surface Area: 191.54 | Molecular Species: ACID | HBA: 9 | HBD: 6 |
#RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 1.23 | CX Basic pKa: | CX LogP: -2.40 | CX LogD: -6.86 |
Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.31 | Np Likeness Score: 1.03 |
1. El-Tayeb A, Qi A, Müller CE.. (2006) Synthesis and structure-activity relationships of uracil nucleotide derivatives and analogues as agonists at human P2Y2, P2Y4, and P2Y6 receptors., 49 (24): [PMID:17125260] [10.1021/jm060848j] |
2. 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] |
3. Meza-Avina ME, Wei L, Liu Y, Poduch E, Bello AM, Mishra RK, Pai EF, Kotra LP.. (2010) Structural determinants for the inhibitory ligands of orotidine-5'-monophosphate decarboxylase., 18 (11): [PMID:20452222] [10.1016/j.bmc.2010.04.017] |
Source(1):