ID: ALA142782
Chembl Id: CHEMBL142782
PubChem CID: 10292282
Max Phase: Preclinical
Molecular Formula: C20H23N5O2
Molecular Weight: 365.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1Cc1ccccc1
Standard InChI: InChI=1S/C20H23N5O2/c21-19-22-17-16(23(19)10-13-4-2-1-3-5-13)18(26)25(12-15-8-9-15)20(27)24(17)11-14-6-7-14/h1-5,14-15H,6-12H2,(H2,21,22)
Standard InChI Key: OLQNFXOLYGKUAT-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: 365.44 | Molecular Weight (Monoisotopic): 365.1852 | AlogP: 1.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.88 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -0.95 |
| 1. Buckle DR, Arch JR, Connolly BJ, Fenwick AE, Foster KA, Murray KJ, Readshaw SA, Smallridge M, Smith DG.. (1994) Inhibition of cyclic nucleotide phosphodiesterase by derivatives of 1,3-bis(cyclopropylmethyl)xanthine., 37 (4): [PMID:8120866] [10.1021/jm00030a007] |
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