| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1205178
Max Phase: Preclinical
Molecular Formula: C20H4Br4Cl4O5
Molecular Weight: 785.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
Standard InChI: InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)
Standard InChI Key: RIVZUHBWXRGVOG-UHFFFAOYSA-N
Associated Targets(Human)
Poly(ADP-ribose) glycohydrolase 228 Activities
Flavin reductase 40 Activities
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Associated Targets(non-human)
Phospho-N-acetylmuramoyl-pentapeptide-transferase 27 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Phospho-N-acetylmuramoyl-pentapeptide-transferase 67 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 785.67 | Molecular Weight (Monoisotopic): 779.5546 | AlogP: 9.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.74 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.52 | CX Basic pKa: 1.84 | CX LogP: 8.16 | CX LogD: 3.03 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.12 | Np Likeness Score: 0.46 |
References
| 1. Pietrancosta N, Kessler A, Favre-Besse FC, Triballeau N, Quentin T, Giros B, El Mestikawy S, Acher FC.. (2010) Rose Bengal analogs and vesicular glutamate transporters (VGLUTs)., 18 (18): [PMID:20708942] [10.1016/j.bmc.2010.06.069] |
| 2. Mihalyi A, Jamshidi S, Slikas J, Bugg TD.. (2014) Identification of novel inhibitors of phospho-MurNAc-pentapeptide translocase MraY from library screening: Isoquinoline alkaloid michellamine B and xanthene dye phloxine B., 22 (17): [PMID:25127465] [10.1016/j.bmc.2014.07.035] |
| 3. Shibui Y, Oyama T, Okazawa M, Yoshimori A, Abe H, Uchiumi F, Tanuma SI.. (2020) Structural insights into the active site of poly(ADP-ribose) glycohydrolase using docking modes of 6-hydroxy-3H-xanthen-3-one derivative inhibitors., 28 (3): [PMID:31879180] [10.1016/j.bmc.2019.115249] |
| 4. Kim M, Ha JH, Choi J, Kim BR, Gapsys V, Lee KO, Jee JG, Chakrabarti KS, de Groot BL, Griesinger C, Ryu KS, Lee D.. (2022) Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IXβ Reductase B as a Novel Thrombocytopenia Therapeutic Target., 65 (3.0): [PMID:34957824] [10.1021/acs.jmedchem.1c01664] |
| 5. Bugg TD, Rodolis MT, Mihalyi A, Jamshidi S.. (2016) Inhibition of phospho-MurNAc-pentapeptide translocase (MraY) by nucleoside natural product antibiotics, bacteriophage ϕX174 lysis protein E, and cationic antibacterial peptides., 24 (24): [PMID:27021004] [10.1016/j.bmc.2016.03.018] |
Source
Source(1):