ID: ALA144374
Chembl Id: CHEMBL144374
PubChem CID: 10041530
Max Phase: Preclinical
Molecular Formula: C16H23N5O2
Molecular Weight: 317.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCn1c(N)nc2c1c(=O)n(CC1CC1)c(=O)n2CC1CC1
Standard InChI: InChI=1S/C16H23N5O2/c1-2-7-19-12-13(18-15(19)17)20(8-10-3-4-10)16(23)21(14(12)22)9-11-5-6-11/h10-11H,2-9H2,1H3,(H2,17,18)
Standard InChI Key: QWHDPYIUOZKVGZ-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: 317.39 | Molecular Weight (Monoisotopic): 317.1852 | AlogP: 1.17 | #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: 0.96 | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: -0.99 |
| 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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