ID: ALA3786959
Chembl Id: CHEMBL3786959
PubChem CID: 127033449
Max Phase: Preclinical
Molecular Formula: C15H17N5
Molecular Weight: 267.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccn2nc3c(NC4CCCCC4)ncnc3c2c1
Standard InChI: InChI=1S/C15H17N5/c1-2-6-11(7-3-1)18-15-14-13(16-10-17-15)12-8-4-5-9-20(12)19-14/h4-5,8-11H,1-3,6-7H2,(H,16,17,18)
Standard InChI Key: ILGCWVIQXYCYSQ-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: 267.34 | Molecular Weight (Monoisotopic): 267.1484 | AlogP: 3.02 | #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: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -1.41 |
| 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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