ID: ALA2074600
Max Phase: Preclinical
Molecular Formula: C20H12Br2O10S2
Molecular Weight: 636.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1OC(c2ccc(OS(=O)(=O)O)cc2)(c2ccc(OS(=O)(=O)O)cc2)c2c(Br)ccc(Br)c21
Standard InChI: InChI=1S/C20H12Br2O10S2/c21-15-9-10-16(22)18-17(15)19(23)30-20(18,11-1-5-13(6-2-11)31-33(24,25)26)12-3-7-14(8-4-12)32-34(27,28)29/h1-10H,(H,24,25,26)(H,27,28,29)
Standard InChI Key: AANIYWVYGNJWIU-UHFFFAOYSA-N
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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: 636.25 | Molecular Weight (Monoisotopic): 633.8239 | AlogP: 4.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 153.50 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -2.94 | CX Basic pKa: | CX LogP: 4.94 | CX LogD: 0.19 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: 0.36 |
| 1. Hasegawa M, Kusuhara H, Sugiyama D, Ito K, Ueda S, Endou H, Sugiyama Y.. (2002) Functional involvement of rat organic anion transporter 3 (rOat3; Slc22a8) in the renal uptake of organic anions., 300 (1): [PMID:11861777] [10.1124/jpet.300.3.746] |
| 2. Sathirakul K, Suzuki H, Yasuda K, Hanano M, Tagaya O, Horie T, Sugiyama Y.. (1993) Kinetic analysis of hepatobiliary transport of organic anions in Eisai hyperbilirubinemic mutant rats., 265 (1): [PMID:8510010] |
| 3. Shimamura H, Suzuki H, Tagaya O, Horie T, Sugiyama Y.. (1996) Biliary excretion of glycyrrhizin in rats: kinetic basis for multiplicity in bile canalicular transport of organic anions., 13 (1): [PMID:8987080] [10.1023/a:1016033124819] |
| 4. Ishizuka H, Konno K, Naganuma H, Nishimura K, Kouzuki H, Suzuki H, Stieger B, Meier PJ, Sugiyama Y.. (1998) Transport of temocaprilat into rat hepatocytes: role of organic anion transporting polypeptide., 287 (1): [PMID:9765319] |
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