| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3719325
Max Phase: Preclinical
Molecular Formula: C18H21N5O2S
Molecular Weight: 371.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC[C@H]1CCCNC1)c1ccnc2nc(C(O)c3cccs3)[nH]c12
Standard InChI: InChI=1S/C18H21N5O2S/c24-15(13-4-2-8-26-13)17-22-14-12(5-7-20-16(14)23-17)18(25)21-10-11-3-1-6-19-9-11/h2,4-5,7-8,11,15,19,24H,1,3,6,9-10H2,(H,21,25)(H,20,22,23)/t11-,15?/m0/s1
Standard InChI Key: IPSCYPOVUIFDIG-VPHXOMNUSA-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: 371.47 | Molecular Weight (Monoisotopic): 371.1416 | AlogP: 1.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.93 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.84 | CX Basic pKa: 10.22 | CX LogP: -1.25 | CX LogD: -2.06 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -0.99 |
References
| 1. (2011) Imidazopyridine derivatives and pbk inhibitors containing the same, |
Source
Source(1):