| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3633801
Max Phase: Preclinical
Molecular Formula: C20H19N5O3S
Molecular Weight: 409.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](C(=O)Nc1ccc(-c2ccsc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C
Standard InChI: InChI=1S/C20H19N5O3S/c1-12(25-11-21-17-16(25)19(27)24(3)20(28)23(17)2)18(26)22-15-6-4-13(5-7-15)14-8-9-29-10-14/h4-12H,1-3H3,(H,22,26)/t12-/m0/s1
Standard InChI Key: IXRIVTBXLYNJMB-LBPRGKRZSA-N
Associated Targets(Human)
Probable protein-cysteine N-palmitoyltransferase porcupine 135 Activities
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: 409.47 | Molecular Weight (Monoisotopic): 409.1209 | AlogP: 2.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.92 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.14 | CX Basic pKa: | CX LogP: 2.36 | CX LogD: 2.36 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -1.87 |
References
| 1. Ho SY, Keller TH.. (2015) The use of porcupine inhibitors to target Wnt-driven cancers., 25 (23): [PMID:26522946] [10.1016/j.bmcl.2015.10.032] |
Source
Source(1):