| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4074575
Max Phase: Preclinical
Molecular Formula: C18H16F3N7O3
Molecular Weight: 435.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(CO)c2c(=O)[nH]1
Standard InChI: InChI=1S/C18H16F3N7O3/c1-8-23-17(31)15-12(7-30)24-16(28(15)25-8)13-11(6-29)26-27(2)14(13)10-4-3-9(5-22-10)18(19,20)21/h3-5,29-30H,6-7H2,1-2H3,(H,23,25,31)
Standard InChI Key: QMRGQFGBWBMUOF-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 2A 1799 Activities
Associated Targets(non-human)
MDCKII-LE 120 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 435.37 | Molecular Weight (Monoisotopic): 435.1267 | AlogP: 1.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 134.22 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.97 | CX Basic pKa: 2.26 | CX LogP: -0.91 | CX LogD: -0.92 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -1.12 |
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):