E3040 GLUCURONIDE

ID: ALA2074599

Max Phase: Preclinical

Molecular Formula: C22H25N3O7S

Molecular Weight: 475.52

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CNc1nc2c(Cc3cccnc3)c(C)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2s1

Standard InChI: InChI=1S/C22H25N3O7S/c1-9-12(7-11-5-4-6-24-8-11)13-19(33-22(23-3)25-13)10(2)17(9)31-21-16(28)14(26)15(27)18(32-21)20(29)30/h4-6,8,14-16,18,21,26-28H,7H2,1-3H3,(H,23,25)(H,29,30)/t14-,15-,16+,18-,21+/m0/s1

Standard InChI Key: RJBKVKVYNJTHJS-DQSYDGHTSA-N

Associated Targets(Human)

Canalicular multispecific organic anion transporter 1 1191 Activities

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

Multidrug resistance associated protein 78 Activities

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

ATP-binding cassette sub-family G member 2 4927 Activities

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

Associated Targets(non-human)

Canalicular multispecific organic anion transporter 2 74 Activities

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

Canalicular multispecific organic anion transporter 1 241 Activities

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

Natural Product: Yes	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: Yes

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

Properties

Molecular Weight: 475.52	Molecular Weight (Monoisotopic): 475.1413	AlogP: 1.21	#Rotatable Bonds: 6
Polar Surface Area: 154.26	Molecular Species: ACID	HBA: 10	HBD: 5
#RO5 Violations: 0	HBA (Lipinski): 10	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.82	CX Basic pKa: 5.39	CX LogP: 0.56	CX LogD: -0.99
Aromatic Rings: 3	Heavy Atoms: 33	QED Weighted: 0.35	Np Likeness Score: 0.34

References

1. Akita H, Suzuki H, Hirohashi T, Takikawa H, Sugiyama Y.. (2002) Transport activity of human MRP3 expressed in Sf9 cells: comparative studies with rat MRP3., 19 (1): [PMID:11837698] [10.1023/a:1013699130991]
2. Hirohashi T, Suzuki H, Sugiyama Y.. (1999) Characterization of the transport properties of cloned rat multidrug resistance-associated protein 3 (MRP3)., 274 (1): [PMID:10329726] [10.1074/jbc.274.21.15181]
3. Niinuma K, Takenaka O, Horie T, Kobayashi K, Kato Y, Suzuki H, Sugiyama Y.. (1997) Kinetic analysis of the primary active transport of conjugated metabolites across the bile canalicular membrane: comparative study of S-(2,4-dinitrophenyl)-glutathione and 6-hydroxy-5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)benzothiazole glucuronide., 282 (1): [PMID:9262353]
4. Niinuma K, Kato Y, Suzuki H, Tyson CA, Weizer V, Dabbs JE, Froehlich R, Green CE, Sugiyama Y.. (1999) Primary active transport of organic anions on bile canalicular membrane in humans., 276 (1): [PMID:10330006] [10.1152/ajpgi.1999.276.5.g1153]
5. Suzuki M, Suzuki H, Sugimoto Y, Sugiyama Y.. (2003) ABCG2 transports sulfated conjugates of steroids and xenobiotics., 278 (1): [PMID:12682043] [10.1074/jbc.m212399200]