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ID: ALA5288443
Max Phase: Preclinical
Molecular Formula: C33H33N3O3S
Molecular Weight: 551.71
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3[C@@H](C)c3ccc(C)cc3)cc2)cc1
Standard InChI: InChI=1S/C33H33N3O3S/c1-5-40(38,39)29-17-9-25(10-18-29)21-32(37)34-28-15-13-27(14-16-28)33-35-30-19-8-23(3)20-31(30)36(33)24(4)26-11-6-22(2)7-12-26/h6-20,24H,5,21H2,1-4H3,(H,34,37)/t24-/m0/s1
Standard InChI Key: IGPRUALXJOEVNF-DEOSSOPVSA-N
Associated Targets(Human)
RORC Tchem Nuclear receptor ROR-gamma (8495 Activities)
NR1H4 Tclin Bile acid receptor FXR (6228 Activities)
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NR1H3 Tchem LXR-alpha (2891 Activities)
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RORB Tchem Nuclear receptor ROR-beta (600 Activities)
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RORA Tchem Nuclear receptor ROR-alpha (562 Activities)
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LNCaP (8286 Activities)
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LNCaP C4-2B (271 Activities)
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CWR22R (2180 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 551.71 | Molecular Weight (Monoisotopic): 551.2243 | AlogP: 6.90 | #Rotatable Bonds: 8 |
| Polar Surface Area: 81.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.62 | CX Basic pKa: 4.90 | CX LogP: 7.10 | CX LogD: 7.10 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.23 | Np Likeness Score: -1.62 |
References
| 1. Wu X, Shen H, Zhang Y, Wang C, Li Q, Zhang C, Zhuang X, Li C, Shi Y, Xing Y, Xiang Q, Xu J, Wu D, Liu J, Xu Y.. (2021) Discovery and Characterization of Benzimidazole Derivative XY123 as a Potent, Selective, and Orally Available RORγ Inverse Agonist., 64 (12.0): [PMID:34121397] [10.1021/acs.jmedchem.1c00763] |
Source
Source(1):