Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3414808
Max Phase: Preclinical
Molecular Formula: C26H27N3O6S2
Molecular Weight: 541.65
Molecule Type: Small molecule
Associated Items:
ID: ALA3414808
Max Phase: Preclinical
Molecular Formula: C26H27N3O6S2
Molecular Weight: 541.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)SCCNC(C)=O)c(C(=O)O)s2)cc1
Standard InChI: InChI=1S/C26H27N3O6S2/c1-16(30)27-12-13-36-25(33)21(14-17-6-4-3-5-7-17)29-26(34)28-20-15-22(37-23(20)24(31)32)18-8-10-19(35-2)11-9-18/h3-11,15,21H,12-14H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,34)/t21-/m0/s1
Standard InChI Key: LWQPAGFHLYPLGL-NRFANRHFSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 541.65 | Molecular Weight (Monoisotopic): 541.1341 | AlogP: 4.25 | #Rotatable Bonds: 11 |
Polar Surface Area: 133.83 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
#RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 3.56 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 0.82 |
Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.27 | Np Likeness Score: -0.93 |
1. Sahner JH, Empting M, Kamal A, Weidel E, Groh M, Börger C, Hartmann RW.. (2015) Exploring the chemical space of ureidothiophene-2-carboxylic acids as inhibitors of the quorum sensing enzyme PqsD from Pseudomonas aeruginosa., 96 [PMID:25874327] [10.1016/j.ejmech.2015.04.007] |
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