Glutathione conjugate of BSP

ID: ALA2074809

PubChem CID: 70688931

Max Phase: Preclinical

Molecular Formula: C30H26Br3N3O16S3

Molecular Weight: 1020.46

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N[C@@H](CCC(=O)N[C@@H](CSc1c(Br)c(Br)c2c(c1Br)C(=O)OC2(c1ccc(O)c(S(=O)(=O)O)c1)c1ccc(O)c(S(=O)(=O)O)c1)C(=O)NCC(=O)O)C(=O)O

Standard InChI: InChI=1S/C30H26Br3N3O16S3/c31-23-21-22(24(32)25(33)26(23)53-10-14(27(42)35-9-20(40)41)36-19(39)6-3-13(34)28(43)44)30(52-29(21)45,11-1-4-15(37)17(7-11)54(46,47)48)12-2-5-16(38)18(8-12)55(49,50)51/h1-2,4-5,7-8,13-14,37-38H,3,6,9-10,34H2,(H,35,42)(H,36,39)(H,40,41)(H,43,44)(H,46,47,48)(H,49,50,51)/t13-,14-/m0/s1

Standard InChI Key: CYAIUPAWEHSTCA-KBPBESRZSA-N

Molfile:

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M  END

Associated Targets(non-human)

Slco1a1 Solute carrier organic anion transporter family member 1A1 (265 Activities)

Discover Target: Slco1a1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Abcc2 Canalicular multispecific organic anion transporter 1 (241 Activities)

Discover Target: Abcc2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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

Calculated Properties

Molecular Weight: 1020.46	Molecular Weight (Monoisotopic): 1016.8025	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Kitamura T, Jansen P, Hardenbrook C, Kamimoto Y, Gatmaitan Z, Arias IM.. (1990) Defective ATP-dependent bile canalicular transport of organic anions in mutant (TR-) rats with conjugated hyperbilirubinemia., 87 (1): [PMID:2333302] [10.1073/pnas.87.9.3557]
2. Pang KS, Wang PJ, Chung AY, Wolkoff AW.. (1998) The modified dipeptide, enalapril, an angiotensin-converting enzyme inhibitor, is transported by the rat liver organic anion transport protein., 28 (1): [PMID:9794920] [10.1002/hep.510280524]
3. Horikawa M, Kato Y, Tyson CA, Sugiyama Y.. (2002) The potential for an interaction between MRP2 (ABCC2) and various therapeutic agents: probenecid as a candidate inhibitor of the biliary excretion of irinotecan metabolites., 17 (1): [PMID:15618649] [10.2133/dmpk.17.23]

Glutathione conjugate of BSP

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source