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ID: ALA1897551
Max Phase: Preclinical
Molecular Formula: C27H27NO4S
Molecular Weight: 461.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccc(C)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C27H27NO4S/c1-18-4-10-21(11-5-18)25-17-16-24(27(29)30)26(22-12-6-19(2)7-13-22)28(25)33(31,32)23-14-8-20(3)9-15-23/h4-16,25-26H,17H2,1-3H3,(H,29,30)/t25-,26-/m0/s1
Standard InChI Key: UISHUNPHVMRCGL-UIOOFZCWSA-N
Associated Targets(Human)
Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein 4148 Activities
Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Giardia 1682 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: 461.58 | Molecular Weight (Monoisotopic): 461.1661 | AlogP: 5.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.68 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.79 | CX Basic pKa: | CX LogP: 6.21 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.54 | Np Likeness Score: -0.29 |
References
| 1. PubChem BioAssay data set, |
| 2. (2013) Inhibitors of protein prenyltransferases, |
Source
Source(2):