| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3718368
Max Phase: Preclinical
Molecular Formula: C19H24N6O2S
Molecular Weight: 400.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCO)c1ccc(-c2nc3c(C(=O)N[C@H]4CCCNC4)ccnc3[nH]2)s1
Standard InChI: InChI=1S/C19H24N6O2S/c1-25(9-10-26)15-5-4-14(28-15)17-23-16-13(6-8-21-18(16)24-17)19(27)22-12-3-2-7-20-11-12/h4-6,8,12,20,26H,2-3,7,9-11H2,1H3,(H,22,27)(H,21,23,24)/t12-/m0/s1
Standard InChI Key: HIWKWEGWYJKVNM-LBPRGKRZSA-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: 400.51 | Molecular Weight (Monoisotopic): 400.1681 | AlogP: 1.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.17 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: 9.30 | CX LogP: 0.46 | CX LogD: -1.13 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: -1.02 |
References
| 1. (2011) Imidazopyridine derivatives and pbk inhibitors containing the same, |
Source
Source(1):