Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3237342
Max Phase: Preclinical
Molecular Formula: C23H15Br2N3O2
Molecular Weight: 525.20
Molecule Type: Small molecule
Associated Items:
ID: ALA3237342
Max Phase: Preclinical
Molecular Formula: C23H15Br2N3O2
Molecular Weight: 525.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccccc1C(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
Standard InChI: InChI=1S/C23H15Br2N3O2/c24-13-5-7-20-16(9-13)18(11-26-20)23(15-3-1-2-4-22(15)28(29)30)19-12-27-21-8-6-14(25)10-17(19)21/h1-12,23,26-27H
Standard InChI Key: RDFDYVPGHYYWKB-UHFFFAOYSA-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: 525.20 | Molecular Weight (Monoisotopic): 522.9531 | AlogP: 7.26 | #Rotatable Bonds: 4 |
Polar Surface Area: 74.72 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.16 | CX LogD: 7.16 |
Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.19 | Np Likeness Score: -0.56 |
1. Khan KM, Rahim F, Wadood A, Taha M, Khan M, Naureen S, Ambreen N, Hussain S, Perveen S, Choudhary MI.. (2014) Evaluation of bisindole as potent β-glucuronidase inhibitors: synthesis and in silico based studies., 24 (7): [PMID:24602903] [10.1016/j.bmcl.2014.02.015] |
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