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ID: ALA3716900
Max Phase: Preclinical
Molecular Formula: C12H16N4
Molecular Weight: 216.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1CCCN(c2ccnc3[nH]ccc23)C1
Standard InChI: InChI=1S/C12H16N4/c13-9-2-1-7-16(8-9)11-4-6-15-12-10(11)3-5-14-12/h3-6,9H,1-2,7-8,13H2,(H,14,15)
Standard InChI Key: VGPQBNMYDOGGIH-UHFFFAOYSA-N
Associated Targets(Human)
PDZ-binding kinase 995 Activities
T47D 39041 Activities
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HT1197 222 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: 216.29 | Molecular Weight (Monoisotopic): 216.1375 | AlogP: 1.49 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.94 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.87 | CX LogP: 1.00 | CX LogD: -1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.76 | Np Likeness Score: -0.87 |
References
| 1. (2011) Imidazopyridine derivatives and pbk inhibitors containing the same, |
Source
Source(1):