| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3717059
Max Phase: Preclinical
Molecular Formula: C17H19N5OS
Molecular Weight: 341.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@H]1CCCNC1)c1ccnc2nc(Cc3cccs3)[nH]c12
Standard InChI: InChI=1S/C17H19N5OS/c23-17(20-11-3-1-6-18-10-11)13-5-7-19-16-15(13)21-14(22-16)9-12-4-2-8-24-12/h2,4-5,7-8,11,18H,1,3,6,9-10H2,(H,20,23)(H,19,21,22)/t11-/m0/s1
Standard InChI Key: UNUNCYXWARWXMF-NSHDSACASA-N
Associated Targets(Human)
PDZ-binding kinase 995 Activities
T47D 39041 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HT1197 222 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 341.44 | Molecular Weight (Monoisotopic): 341.1310 | AlogP: 2.09 | #Rotatable Bonds: 4 |
| 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: 8.87 | CX Basic pKa: 9.63 | CX LogP: 0.52 | CX LogD: -0.69 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -1.48 |
References
| 1. (2011) Imidazopyridine derivatives and pbk inhibitors containing the same, |
Source
Source(1):