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ID: ALA4742368
Max Phase: Preclinical
Molecular Formula: C18H24ClN3O4S
Molecular Weight: 413.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)[C@@H](C3CCCCC3)N2)c1O
Standard InChI: InChI=1S/C18H24ClN3O4S/c1-10(2)27(25,26)16-12(19)8-9-13(15(16)23)20-18-21-14(17(24)22-18)11-6-4-3-5-7-11/h8-11,14,23H,3-7H2,1-2H3,(H2,20,21,22,24)/t14-/m1/s1
Standard InChI Key: JJJRSKYLYIDEHO-CQSZACIVSA-N
Associated Targets(Human)
CXCR2 Tchem Interleukin-8 receptor B (3491 Activities)
CXCR1 Tchem Interleukin-8 receptor A (2256 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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A-375 (9258 Activities)
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A549 (127892 Activities)
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CNE (323 Activities)
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MDA-MB-231 (73002 Activities)
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PC-3 (62116 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 413.93 | Molecular Weight (Monoisotopic): 413.1176 | AlogP: 3.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.86 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.31 | CX Basic pKa: 4.00 | CX LogP: 3.66 | CX LogD: 2.58 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -0.71 |
References
| 1. Che J,Wang Z,Shen Z,Zhuang W,Ying H,Hu Y,Hu Y,Xie X,Dong X. (2021) Discovery of 1,5-Dihydro-4H-imidazol-4-one Derivatives as Potent, Selective Antagonists of CXC Chemokine Receptor 2., 12 (5.0): [PMID:34055234] [10.1021/acsmedchemlett.1c00113] |
Source
Source(1):