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ID: ALA27047
Max Phase: Preclinical
Molecular Formula: C13H12N4O3
Molecular Weight: 272.26
Molecule Type: Small molecule
Associated Items:
ID: ALA27047
Max Phase: Preclinical
Molecular Formula: C13H12N4O3
Molecular Weight: 272.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(=O)c2nc(-c3ccc(O)cc3)[nH]c2n(C)c1=O
Standard InChI: InChI=1S/C13H12N4O3/c1-16-11-9(12(19)17(2)13(16)20)14-10(15-11)7-3-5-8(18)6-4-7/h3-6,18H,1-2H3,(H,14,15)
Standard InChI Key: YGBHMJNRSBKDLF-UHFFFAOYSA-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: 272.26 | Molecular Weight (Monoisotopic): 272.0909 | AlogP: 0.33 | #Rotatable Bonds: 1 |
Polar Surface Area: 92.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 7.78 | CX Basic pKa: 1.81 | CX LogP: 0.91 | CX LogD: 0.78 |
Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: -0.45 |
1. Hamilton HW, Ortwine DF, Worth DF, Badger EW, Bristol JA, Bruns RF, Haleen SJ, Steffen RP.. (1985) Synthesis of xanthines as adenosine antagonists, a practical quantitative structure-activity relationship application., 28 (8): [PMID:2991519] [10.1021/jm00146a016] |
2. Jacobson KA, Kirk KL, Padgett WL, Daly JW.. (1985) Functionalized congeners of 1,3-dialkylxanthines: preparation of analogues with high affinity for adenosine receptors., 28 (9): [PMID:2993622] [10.1021/jm00147a038] |
3. Kim SA, Marshall MA, Melman N, Kim HS, Müller CE, Linden J, Jacobson KA.. (2002) Structure-activity relationships at human and rat A2B adenosine receptors of xanthine derivatives substituted at the 1-, 3-, 7-, and 8-positions., 45 (11): [PMID:12014951] [10.1021/jm0104318] |
4. Daly JW, Padgett W, Shamim MT, Butts-Lamb P, Waters J.. (1985) 1,3-Dialkyl-8-(p-sulfophenyl)xanthines: potent water-soluble antagonists for A1- and A2-adenosine receptors., 28 (4): [PMID:2984420] [10.1021/jm00382a018] |
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