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ID: ALA4069698
Max Phase: Preclinical
Molecular Formula: C18H23N7O
Molecular Weight: 353.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(-c2cnn3c2CN(CC2CCCC2)CC3)c2c(=O)[nH]cnn12
Standard InChI: InChI=1S/C18H23N7O/c1-12-22-16(17-18(26)19-11-21-25(12)17)14-8-20-24-7-6-23(10-15(14)24)9-13-4-2-3-5-13/h8,11,13H,2-7,9-10H2,1H3,(H,19,21,26)
Standard InChI Key: DSOXKWULPMAHIL-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 2A 1799 Activities
Liver 3974 Activities
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Associated Targets(non-human)
MDCKII-LE 120 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 353.43 | Molecular Weight (Monoisotopic): 353.1964 | AlogP: 1.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.11 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.35 | CX Basic pKa: 7.51 | CX LogP: 0.15 | CX LogD: -0.07 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -0.93 |
References
| 1. Obach RS, Walker GS, Sharma R, Jenkinson S, Tran TP, Stepan AF.. (2018) Lead Diversification at the Nanomole Scale Using Liver Microsomes and Quantitative Nuclear Magnetic Resonance Spectroscopy: Application to Phosphodiesterase 2 Inhibitors., 61 (8): [PMID:29601185] [10.1021/acs.jmedchem.8b00116] |
Source
Source(1):