| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3717532
Max Phase: Preclinical
Molecular Formula: C20H25N7OS
Molecular Weight: 411.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H]1CCN(c2ccc(-c3nc4nccc(C(=O)N[C@H]5CCCNC5)c4[nH]3)s2)C1
Standard InChI: InChI=1S/C20H25N7OS/c21-12-6-9-27(11-12)16-4-3-15(29-16)18-25-17-14(5-8-23-19(17)26-18)20(28)24-13-2-1-7-22-10-13/h3-5,8,12-13,22H,1-2,6-7,9-11,21H2,(H,24,28)(H,23,25,26)/t12-,13+/m1/s1
Standard InChI Key: JSPGQWRSNRCAMR-OLZOCXBDSA-N
Associated Targets(Human)
PDZ-binding kinase 995 Activities
T47D 39041 Activities
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HT1197 222 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 411.54 | Molecular Weight (Monoisotopic): 411.1841 | AlogP: 1.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.96 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.82 | CX Basic pKa: 10.01 | CX LogP: -0.47 | CX LogD: -3.78 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -0.99 |
References
| 1. (2011) Imidazopyridine derivatives and pbk inhibitors containing the same, |
Source
Source(1):