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ID: ALA4096728
Max Phase: Preclinical
Molecular Formula: C21H20N4O3
Molecular Weight: 376.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3ccccc3)cn1)CCC2
Standard InChI: InChI=1S/C21H20N4O3/c1-24-20(27)16-8-5-11-25(19(16)21(24)28)13-18(26)23-17-10-9-15(12-22-17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,22,23,26)
Standard InChI Key: KQUXGSKPQHHTHK-UHFFFAOYSA-N
Associated Targets(Human)
Probable protein-cysteine N-palmitoyltransferase porcupine 135 Activities
Liver 3974 Activities
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Associated Targets(non-human)
Liver 8163 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: 376.42 | Molecular Weight (Monoisotopic): 376.1535 | AlogP: 2.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.61 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.84 | CX Basic pKa: 2.83 | CX LogP: 1.55 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.83 | Np Likeness Score: -1.16 |
References
| 1. Ho SY, Alam J, Jeyaraj DA, Wang W, Lin GR, Ang SH, Tan ESW, Lee MA, Ke Z, Madan B, Virshup DM, Ding LJ, Manoharan V, Chew YS, Low CB, Pendharkar V, Sangthongpitag K, Hill J, Keller TH, Poulsen A.. (2017) Scaffold Hopping and Optimization of Maleimide Based Porcupine Inhibitors., 60 (15): [PMID:28671458] [10.1021/acs.jmedchem.7b00662] |
Source
Source(1):