| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1257063
Max Phase: Preclinical
Molecular Formula: C26H21N5O5S
Molecular Weight: 515.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2nc(C(=O)NCC(=O)Nc3nc4ccc(OC)cc4s3)c3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C26H21N5O5S/c1-35-16-9-7-15(8-10-16)31-25(34)19-6-4-3-5-18(19)23(30-31)24(33)27-14-22(32)29-26-28-20-12-11-17(36-2)13-21(20)37-26/h3-13H,14H2,1-2H3,(H,27,33)(H,28,29,32)
Standard InChI Key: WLWIHRXVYJONEJ-UHFFFAOYSA-N
Associated Targets(Human)
Probable protein-cysteine N-palmitoyltransferase porcupine 135 Activities
Associated Targets(non-human)
Danio rerio 3092 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Probable protein-cysteine N-palmitoyltransferase porcupine 165 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: 515.55 | Molecular Weight (Monoisotopic): 515.1263 | AlogP: 3.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 124.44 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.77 | CX Basic pKa: | CX LogP: 3.51 | CX LogD: 3.37 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.34 | Np Likeness Score: -2.05 |
References
| 1. Chen B, Dodge ME, Tang W, Lu J, Ma Z, Fan CW, Wei S, Hao W, Kilgore J, Williams NS, Roth MG, Amatruda JF, Chen C, Lum L.. (2009) Small molecule-mediated disruption of Wnt-dependent signaling in tissue regeneration and cancer., 5 (2): [PMID:19125156] [10.1038/nchembio.137] |
| 2. Wang X, Moon J, Dodge ME, Pan X, Zhang L, Hanson JM, Tuladhar R, Ma Z, Shi H, Williams NS, Amatruda JF, Carroll TJ, Lum L, Chen C.. (2013) The development of highly potent inhibitors for porcupine., 56 (6): [PMID:23477365] [10.1021/jm400159c] |
| 3. 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] |
| 4. Phull MS, Jadav SS, Gundla R, Mainkar PS.. (2021) A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors., 212 [PMID:33445154] [10.1016/j.ejmech.2020.113149] |
Source
Source(1):