ID: ALA452406
Chembl Id: CHEMBL452406
Cas Number: 1091598-63-8
PubChem CID: 44589880
Max Phase: Preclinical
Molecular Formula: C13H11ClN4
Molecular Weight: 258.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1cc(NCc2ccccc2)n2nccc2n1
Standard InChI: InChI=1S/C13H11ClN4/c14-11-8-13(18-12(17-11)6-7-16-18)15-9-10-4-2-1-3-5-10/h1-8,15H,9H2
Standard InChI Key: IFDHYEGUTZWRTK-UHFFFAOYSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 258.71 | Molecular Weight (Monoisotopic): 258.0672 | AlogP: 2.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.31 | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: -1.83 |
| 1. Gentles RG, Hu S, Huang Y, Grant-Young K, Poss MA, Andres C, Fiedler T, Knox R, Lodge N, Weaver CD, Harden DG.. (2008) Preliminary SAR studies on non-apamin-displacing 4-(aminomethylaryl)pyrrazolopyrimidine K(Ca) channel blockers., 18 (20): [PMID:18824351] [10.1016/j.bmcl.2008.08.026] |
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