| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2074786
Max Phase: Preclinical
Molecular Formula: C16H24N4O7S
Molecular Weight: 416.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(CCC(=O)NC(CNCC(=O)O)CSCCN1C(=O)C=CC1=O)C(=O)O
Standard InChI: InChI=1S/C16H24N4O7S/c17-11(16(26)27)1-2-12(21)19-10(7-18-8-15(24)25)9-28-6-5-20-13(22)3-4-14(20)23/h3-4,10-11,18H,1-2,5-9,17H2,(H,19,21)(H,24,25)(H,26,27)
Standard InChI Key: TXRKDNOJTOUSNJ-UHFFFAOYSA-N
Associated Targets(Human)
Multidrug resistance-associated protein 1 2587 Activities
Multidrug resistance-associated protein 6 18 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Canalicular multispecific organic anion transporter 1 1191 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 |
|---|
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: 416.46 | Molecular Weight (Monoisotopic): 416.1366 | AlogP: -2.00 | #Rotatable Bonds: 14 |
| Polar Surface Area: 179.13 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.72 | CX Basic pKa: 9.76 | CX LogP: -7.13 | CX LogD: -7.13 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.16 | Np Likeness Score: 0.03 |
References
| 1. Bakos E, Evers R, Szakács G, Tusnády GE, Welker E, Szabó K, de Haas M, van Deemter L, Borst P, Váradi A, Sarkadi B.. (1998) Functional multidrug resistance protein (MRP1) lacking the N-terminal transmembrane domain., 273 (1): [PMID:9822694] [10.1074/jbc.273.48.32167] |
| 2. Iliás A, Urbán Z, Seidl TL, Le Saux O, Sinkó E, Boyd CD, Sarkadi B, Váradi A.. (2002) Loss of ATP-dependent transport activity in pseudoxanthoma elasticum-associated mutants of human ABCC6 (MRP6)., 277 (1): [PMID:11880368] [10.1074/jbc.m110918200] |
| 3. Bakos E, Evers R, Sinkó E, Váradi A, Borst P, Sarkadi B.. (2000) Interactions of the human multidrug resistance proteins MRP1 and MRP2 with organic anions., 57 (1): [PMID:10727523] [10.1124/mol.57.4.760] |
Source
Source(1):