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ID: ALA2145067
Max Phase: Preclinical
Molecular Formula: C35H32N4O8S3
Molecular Weight: 732.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCN(C[C@H]1[C@H](OC(=O)Nc2cccs2)[C@H](OC(=O)Nc2cccs2)C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1
Standard InChI: InChI=1S/C35H32N4O8S3/c1-3-17-38(50(44,45)24-15-13-22(2)14-16-24)21-26-30-25(32(40)39(33(30)41)23-9-5-4-6-10-23)20-27(46-34(42)36-28-11-7-18-48-28)31(26)47-35(43)37-29-12-8-19-49-29/h1,4-16,18-19,25-27,30-31H,17,20-21H2,2H3,(H,36,42)(H,37,43)/t25-,26-,27-,30-,31+/m1/s1
Standard InChI Key: LOSQDKXYESZWLQ-JIWVNYOOSA-N
Associated Targets(Human)
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Probable nicotinate-nucleotide adenylyltransferase 504 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: 732.86 | Molecular Weight (Monoisotopic): 732.1382 | AlogP: 5.80 | #Rotatable Bonds: 10 |
| Polar Surface Area: 151.42 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.27 | CX Basic pKa: | CX LogP: 5.79 | CX LogD: 5.78 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.15 | Np Likeness Score: -0.91 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):