Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4871616
Max Phase: Preclinical
Molecular Formula: C22H31N3O8
Molecular Weight: 465.50
Molecule Type: Unknown
Associated Items:
ID: ALA4871616
Max Phase: Preclinical
Molecular Formula: C22H31N3O8
Molecular Weight: 465.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)CCCCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
Standard InChI: InChI=1S/C22H31N3O8/c26-13-17-19(29)20(30)21(31)22(33-17)25-12-16(23-24-25)14-7-9-15(10-8-14)32-11-5-3-1-2-4-6-18(27)28/h7-10,12,17,19-22,26,29-31H,1-6,11,13H2,(H,27,28)/t17-,19-,20+,21+,22+/m1/s1
Standard InChI Key: RVXYENOTNIRYNF-ICGSVKGVSA-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: Unknown | 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: 465.50 | Molecular Weight (Monoisotopic): 465.2111 | AlogP: 0.72 | #Rotatable Bonds: 12 |
Polar Surface Area: 167.39 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
#RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 4.53 | CX Basic pKa: | CX LogP: 1.26 | CX LogD: -1.52 |
Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: 0.20 |
1. Tomašič T, Rabbani S, Jakob RP, Reisner A, Jakopin Ž, Maier T, Ernst B, Anderluh M.. (2021) Does targeting Arg98 of FimH lead to high affinity antagonists?, 211 [PMID:33340913] [10.1016/j.ejmech.2020.113093] |
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