ID: ALA3786116
Chembl Id: CHEMBL3786116
PubChem CID: 127034285
Max Phase: Preclinical
Molecular Formula: C15H15F2N5
Molecular Weight: 303.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC1(F)CCC(Nc2ncnc3c2nn2ccccc32)CC1
Standard InChI: InChI=1S/C15H15F2N5/c16-15(17)6-4-10(5-7-15)20-14-13-12(18-9-19-14)11-3-1-2-8-22(11)21-13/h1-3,8-10H,4-7H2,(H,18,19,20)
Standard InChI Key: UXRMWQYSPUWNGP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 303.32 | Molecular Weight (Monoisotopic): 303.1296 | AlogP: 3.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.11 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.75 | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.21 |
| 1. Felts AS, Rodriguez AL, Morrison RD, Venable DF, Blobaum AL, Byers FW, Daniels JS, Niswender CM, Jones CK, Conn PJ, Lindsley CW, Emmitte KA.. (2016) N-Alkylpyrido[1',2':1,5]pyrazolo-[4,3-d]pyrimidin-4-amines: A new series of negative allosteric modulators of mGlu1/5 with CNS exposure in rodents., 26 (8): [PMID:26988308] [10.1016/j.bmcl.2016.03.026] |
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