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ID: ALA4095982
Max Phase: Preclinical
Molecular Formula: C18H19N7O3
Molecular Weight: 381.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c(-c3nc(CO)c4c(=O)[nH]c(C)nn34)c(C)nn2C)cn1
Standard InChI: InChI=1S/C18H19N7O3/c1-9-14(15(24(3)22-9)11-5-6-13(28-4)19-7-11)17-21-12(8-26)16-18(27)20-10(2)23-25(16)17/h5-7,26H,8H2,1-4H3,(H,20,23,27)
Standard InChI Key: GQCSUCWXXRCUOT-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 2A 1799 Activities
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: 381.40 | Molecular Weight (Monoisotopic): 381.1549 | AlogP: 1.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 123.22 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.98 | CX Basic pKa: 2.55 | CX LogP: -0.92 | CX LogD: -0.93 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.23 |
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):