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ID: ALA3718758
Max Phase: Preclinical
Molecular Formula: C18H21N5OS
Molecular Weight: 355.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC[C@H]1CCCNC1)c1ccnc2nc(Cc3cccs3)[nH]c12
Standard InChI: InChI=1S/C18H21N5OS/c24-18(21-11-12-3-1-6-19-10-12)14-5-7-20-17-16(14)22-15(23-17)9-13-4-2-8-25-13/h2,4-5,7-8,12,19H,1,3,6,9-11H2,(H,21,24)(H,20,22,23)/t12-/m0/s1
Standard InChI Key: KZGINSXQBZOJCR-LBPRGKRZSA-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: 355.47 | Molecular Weight (Monoisotopic): 355.1467 | AlogP: 2.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.70 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.96 | CX Basic pKa: 10.25 | CX LogP: 0.33 | CX LogD: -1.24 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -1.43 |
References
| 1. (2011) Imidazopyridine derivatives and pbk inhibitors containing the same, |
Source
Source(1):