ID: ALA32598
Chembl Id: CHEMBL32598
Cas Number: 102587-80-4
PubChem CID: 11198201
Max Phase: Preclinical
Molecular Formula: C17H21N5O2
Molecular Weight: 327.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCn1c(=O)c2nc(-c3ccc(N)cc3)[nH]c2n(CCC)c1=O
Standard InChI: InChI=1S/C17H21N5O2/c1-3-9-21-15-13(16(23)22(10-4-2)17(21)24)19-14(20-15)11-5-7-12(18)8-6-11/h5-8H,3-4,9-10,18H2,1-2H3,(H,19,20)
Standard InChI Key: OVKATKHCHDIEJO-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: 327.39 | Molecular Weight (Monoisotopic): 327.1695 | AlogP: 1.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.84 | CX Basic pKa: 3.55 | CX LogP: 2.15 | CX LogD: 2.03 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -0.87 |
| 1. Baraldi PG, Tabrizi MA, Preti D, Bovero A, Romagnoli R, Fruttarolo F, Zaid NA, Moorman AR, Varani K, Gessi S, Merighi S, Borea PA.. (2004) Design, synthesis, and biological evaluation of new 8-heterocyclic xanthine derivatives as highly potent and selective human A2B adenosine receptor antagonists., 47 (6): [PMID:14998332] [10.1021/jm0309654] |
| 2. Daly JW, Padgett WL, Shamim MT.. (1986) Analogues of 1,3-dipropyl-8-phenylxanthine: enhancement of selectivity at A1-adenosine receptors by aryl substituents., 29 (8): [PMID:3016270] [10.1021/jm00158a034] |
| 3. Ivanov AA, Baskin II, Palyulin VA, Piccagli L, Baraldi PG, Zefirov NS.. (2005) Molecular modeling and molecular dynamics simulation of the human A2B adenosine receptor. The study of the possible binding modes of the A2B receptor antagonists., 48 (22): [PMID:16250640] [10.1021/jm049418o] |
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