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ID: ALA4084135
Max Phase: Preclinical
Molecular Formula: C20H27ClN2O5S
Molecular Weight: 442.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)[C@H]2CCOC2)c1O
Standard InChI: InChI=1S/C20H27ClN2O5S/c1-12-5-4-6-15(12)22-19(25)23-16-8-7-14(21)18(17(16)24)29(26,27)20(2,3)13-9-10-28-11-13/h5,7-8,13,15,24H,4,6,9-11H2,1-3H3,(H2,22,23,25)/t13-,15+/m0/s1
Standard InChI Key: POGOIUASGHCZBK-DZGCQCFKSA-N
Associated Targets(Human)
Interleukin-8 receptor B 3491 Activities
Associated Targets(non-human)
MDCK-MDR1 146 Activities
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Blood 1237 Activities
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Brain 4256 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: 442.97 | Molecular Weight (Monoisotopic): 442.1329 | AlogP: 3.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.73 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.41 | CX Basic pKa: | CX LogP: 3.46 | CX LogD: 1.76 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -0.55 |
References
| 1. Lu H, Yang T, Xu Z, Lin X, Ding Q, Zhang Y, Cai X, Dong K, Gong S, Zhang W, Patel M, Copley RCB, Xiang J, Guan X, Wren P, Ren F.. (2018) Discovery of Novel 1-Cyclopentenyl-3-phenylureas as Selective, Brain Penetrant, and Orally Bioavailable CXCR2 Antagonists., 61 (6): [PMID:29406702] [10.1021/acs.jmedchem.7b01854] |
Source
Source(1):