| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3718407
Max Phase: Preclinical
Molecular Formula: C21H26N6OS
Molecular Weight: 410.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3ccc(N4CCCCC4)s3)[nH]c12
Standard InChI: InChI=1S/C21H26N6OS/c28-21(24-14-5-4-9-22-13-14)15-8-10-23-20-18(15)25-19(26-20)16-6-7-17(29-16)27-11-2-1-3-12-27/h6-8,10,14,22H,1-5,9,11-13H2,(H,24,28)(H,23,25,26)/t14-/m0/s1
Standard InChI Key: BQTQQPCHTJIJOI-AWEZNQCLSA-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: 410.55 | Molecular Weight (Monoisotopic): 410.1889 | AlogP: 3.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.94 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.83 | CX Basic pKa: 9.53 | CX LogP: 1.08 | CX LogD: 0.26 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -1.07 |
References
| 1. (2011) Imidazopyridine derivatives and pbk inhibitors containing the same, |
Source
Source(1):