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ID: ALA1363652
Max Phase: Preclinical
Molecular Formula: C24H27NO4S
Molecular Weight: 425.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C[S+]([O-])Cc2ccc(C(=O)NCc3ccc(OC(C)C)cc3)o2)cc1
Standard InChI: InChI=1S/C24H27NO4S/c1-17(2)28-21-10-8-19(9-11-21)14-25-24(26)23-13-12-22(29-23)16-30(27)15-20-6-4-18(3)5-7-20/h4-13,17H,14-16H2,1-3H3,(H,25,26)
Standard InChI Key: KYAAEDONPATQPY-UHFFFAOYSA-N
Associated Targets(Human)
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HEK293 (82097 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 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: 425.55 | Molecular Weight (Monoisotopic): 425.1661 | AlogP: 4.75 | #Rotatable Bonds: 9 |
| Polar Surface Area: 74.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.93 | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -1.10 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):